3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one

C116H133Cl5N24O11 — CID 158199075

IUPAC3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one
SMILESCc1cc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)C2=O)ccc1C(=O)O.NCC1(c2cccc(Cl)c2)CCC(N2CCCN(c3cccc(C(=O)O)c3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(-c4nn[nH]n4)cc3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(C(=O)O)cn3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3cccc(-c4nn[nH]n4)c3)C2=O)CC1
InChIInChI=1S/2C24H28ClN3O3.2C23H26ClN7O.C22H25ClN4O3/c25-19-6-2-5-18(15-19)24(16-26)10-8-20(9-11-24)27-12-3-13-28(23(27)31)21-7-1-4-17(14-21)22(29)30;1-16-13-20(5-6-21(16)22(29)30)28-12-11-27(23(28)31)19-7-9-24(15-26,10-8-19)17-3-2-4-18(25)14-17;24-18-5-2-4-17(14-18)23(15-25)9-7-19(8-10-23)30-11-12-31(22(30)32)20-6-1-3-16(13-20)21-26-28-29-27-21;24-18-3-1-2-17(14-18)23(15-25)10-8-20(9-11-23)31-13-12-30(22(31)32)19-6-4-16(5-7-19)21-26-28-29-27-21;23-17-3-1-2-16(12-17)22(14-24)8-6-18(7-9-22)26-10-11-27(21(26)30)19-5-4-15(13-25-19)20(28)29/h1-2,4-7,14-15,20H,3,8-13,16,26H2,(H,29,30);2-6,13-14,19H,7-12,15,26H2,1H3,(H,29,30);1-6,13-14,19H,7-12,15,25H2,(H,26,27,28,29);1-7,14,20H,8-13,15,25H2,(H,26,27,28,29);1-5,12-13,18H,6-11,14,24H2,(H,28,29)
InChIKeyGASBUDOVCNVIOK-UHFFFAOYSA-N
MW2216.76 g/mol
LogP19.65
Rot. Bonds25

About 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one

3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one (PubChem CID 158199075) has the molecular formula C116H133Cl5N24O11 and a molecular weight of 2216.76 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one
PubChem CID158199075
Molecular FormulaC116H133Cl5N24O11
Molecular Weight2216.76 g/mol
Exact Mass2212.90
IUPAC Name3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one
SMILESCc1cc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)C2=O)ccc1C(=O)O.NCC1(c2cccc(Cl)c2)CCC(N2CCCN(c3cccc(C(=O)O)c3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(-c4nn[nH]n4)cc3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(C(=O)O)cn3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3cccc(-c4nn[nH]n4)c3)C2=O)CC1
InChIInChI=1S/2C24H28ClN3O3.2C23H26ClN7O.C22H25ClN4O3/c25-19-6-2-5-18(15-19)24(16-26)10-8-20(9-11-24)27-12-3-13-28(23(27)31)21-7-1-4-17(14-21)22(29)30;1-16-13-20(5-6-21(16)22(29)30)28-12-11-27(23(28)31)19-7-9-24(15-26,10-8-19)17-3-2-4-18(25)14-17;24-18-5-2-4-17(14-18)23(15-25)9-7-19(8-10-23)30-11-12-31(22(30)32)20-6-1-3-16(13-20)21-26-28-29-27-21;24-18-3-1-2-17(14-18)23(15-25)10-8-20(9-11-23)31-13-12-30(22(31)32)19-6-4-16(5-7-19)21-26-28-29-27-21;23-17-3-1-2-16(12-17)22(14-24)8-6-18(7-9-22)26-10-11-27(21(26)30)19-5-4-15(13-25-19)20(28)29/h1-2,4-7,14-15,20H,3,8-13,16,26H2,(H,29,30);2-6,13-14,19H,7-12,15,26H2,1H3,(H,29,30);1-6,13-14,19H,7-12,15,25H2,(H,26,27,28,29);1-7,14,20H,8-13,15,25H2,(H,26,27,28,29);1-5,12-13,18H,6-11,14,24H2,(H,28,29)
InChIKeyGASBUDOVCNVIOK-UHFFFAOYSA-N
XLogP19.65
TPSA481.56 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002216.76
LogP ≤ 519.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one?
The IUPAC name of 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one (CID 158199075) is 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one?
The canonical SMILES for 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one is Cc1cc(N2CCN(C3CCC(CN)(c4cccc(Cl)c4)CC3)C2=O)ccc1C(=O)O.NCC1(c2cccc(Cl)c2)CCC(N2CCCN(c3cccc(C(=O)O)c3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(-c4nn[nH]n4)cc3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccc(C(=O)O)cn3)C2=O)CC1.NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3cccc(-c4nn[nH]n4)c3)C2=O)CC1.
What is the InChIKey of 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one?
The InChIKey is GASBUDOVCNVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28ClN3O3.2C23H26ClN7O.C22H25ClN4O3/c25-19-6-2-5-18(15-19)24(16-26)10-8-20(9-11-24)27-12-3-13-28(23(27)31)21-7-1-4-17(14-21)22(29)30;1-16-13-20(5-6-21(16)22(29)30)28-12-11-27(23(28)31)19-7-9-24(15-26,10-8-19)17-3-2-4-18(25)14-17;24-18-5-2-4-17(14-18)23(15-25)9-7-19(8-10-23)30-11-12-31(22(30)32)20-6-1-3-16(13-20)21-26-28-29-27-21;24-18-3-1-2-17(14-18)23(15-25)10-8-20(9-11-23)31-13-12-30(22(31)32)19-6-4-16(5-7-19)21-26-28-29-27-21;23-17-3-1-2-16(12-17)22(14-24)8-6-18(7-9-22)26-10-11-27(21(26)30)19-5-4-15(13-25-19)20(28)29/h1-2,4-7,14-15,20H,3,8-13,16,26H2,(H,29,30);2-6,13-14,19H,7-12,15,26H2,1H3,(H,29,30);1-6,13-14,19H,7-12,15,25H2,(H,26,27,28,29);1-7,14,20H,8-13,15,25H2,(H,26,27,28,29);1-5,12-13,18H,6-11,14,24H2,(H,28,29).
What are the key properties of 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one?
3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one has a molecular weight of 2216.76 g/mol, XLogP of 19.65, 25 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxo-1,3-diazinan-1-yl]benzoic acid;4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-2-methylbenzoic acid;6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylic acid;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one;1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[4-(2H-tetrazol-5-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 158199075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).