N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide

C62H81ClN6O5 — CID 87788185

IUPACN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide
SMILESCN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCc2ccc(Oc3ccccc3)cc2)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C33H40ClN3O3.C29H41N3O2/c1-37(2)33(24-26-7-6-8-27(34)23-26)20-17-28(18-21-33)36-32(39)16-15-31(38)35-22-19-25-11-13-30(14-12-25)40-29-9-4-3-5-10-29;1-21-8-6-10-24(18-21)19-29(32(4)5)16-14-26(15-17-29)31-28(34)13-12-27(33)30-20-25-11-7-9-22(2)23(25)3/h3-14,23,28H,15-22,24H2,1-2H3,(H,35,38)(H,36,39);6-11,18,26H,12-17,19-20H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyIRIFIPJPBXEQAJ-UHFFFAOYSA-N
MW1025.82 g/mol
LogP10.78
Rot. Bonds21

About N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide

N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide (PubChem CID 87788185) has the molecular formula C62H81ClN6O5 and a molecular weight of 1025.82 g/mol. Its IUPAC name is N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide
PubChem CID87788185
Molecular FormulaC62H81ClN6O5
Molecular Weight1025.82 g/mol
Exact Mass1024.60
IUPAC NameN'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide
SMILESCN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCc2ccc(Oc3ccccc3)cc2)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCc3cccc(C)c3C)CC2)c1
InChIInChI=1S/C33H40ClN3O3.C29H41N3O2/c1-37(2)33(24-26-7-6-8-27(34)23-26)20-17-28(18-21-33)36-32(39)16-15-31(38)35-22-19-25-11-13-30(14-12-25)40-29-9-4-3-5-10-29;1-21-8-6-10-24(18-21)19-29(32(4)5)16-14-26(15-17-29)31-28(34)13-12-27(33)30-20-25-11-7-9-22(2)23(25)3/h3-14,23,28H,15-22,24H2,1-2H3,(H,35,38)(H,36,39);6-11,18,26H,12-17,19-20H2,1-5H3,(H,30,33)(H,31,34)
InChIKeyIRIFIPJPBXEQAJ-UHFFFAOYSA-N
XLogP10.78
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.82
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide?
The IUPAC name of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide (CID 87788185) is N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide.
What is the SMILES notation for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide?
The canonical SMILES for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide is CN(C)C1(Cc2cccc(Cl)c2)CCC(NC(=O)CCC(=O)NCCc2ccc(Oc3ccccc3)cc2)CC1.Cc1cccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCc3cccc(C)c3C)CC2)c1.
What is the InChIKey of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide?
The InChIKey is IRIFIPJPBXEQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3.C29H41N3O2/c1-37(2)33(24-26-7-6-8-27(34)23-26)20-17-28(18-21-33)36-32(39)16-15-31(38)35-22-19-25-11-13-30(14-12-25)40-29-9-4-3-5-10-29;1-21-8-6-10-24(18-21)19-29(32(4)5)16-14-26(15-17-29)31-28(34)13-12-27(33)30-20-25-11-7-9-22(2)23(25)3/h3-14,23,28H,15-22,24H2,1-2H3,(H,35,38)(H,36,39);6-11,18,26H,12-17,19-20H2,1-5H3,(H,30,33)(H,31,34).
What are the key properties of N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide?
N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide has a molecular weight of 1025.82 g/mol, XLogP of 10.78, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[2-(4-phenoxyphenyl)ethyl]butanediamide;N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(2,3-dimethylphenyl)methyl]butanediamide is sourced from PubChem (CID 87788185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).