methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate

C30H38ClN3O4 — CID 171683523

IUPACmethyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2ccc(C3CCN(C(=O)C(c4ccc(Cl)cc4)N(C)C)CC3)cc2)CC1
InChIInChI=1S/C30H38ClN3O4/c1-33(2)27(22-8-12-25(31)13-9-22)29(36)34-18-16-21(17-19-34)20-10-14-26(15-11-20)32-28(35)23-4-6-24(7-5-23)30(37)38-3/h8-15,21,23-24,27H,4-7,16-19H2,1-3H3,(H,32,35)
InChIKeyMWHLZUALOASTEB-UHFFFAOYSA-N
MW540.10 g/mol
LogP5.27
Rot. Bonds7

About methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 171683523) has the molecular formula C30H38ClN3O4 and a molecular weight of 540.10 g/mol. Its IUPAC name is methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID171683523
Molecular FormulaC30H38ClN3O4
Molecular Weight540.10 g/mol
Exact Mass539.26
IUPAC Namemethyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2ccc(C3CCN(C(=O)C(c4ccc(Cl)cc4)N(C)C)CC3)cc2)CC1
InChIInChI=1S/C30H38ClN3O4/c1-33(2)27(22-8-12-25(31)13-9-22)29(36)34-18-16-21(17-19-34)20-10-14-26(15-11-20)32-28(35)23-4-6-24(7-5-23)30(37)38-3/h8-15,21,23-24,27H,4-7,16-19H2,1-3H3,(H,32,35)
InChIKeyMWHLZUALOASTEB-UHFFFAOYSA-N
XLogP5.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.10
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
2-(4-chlorophenyl)-N-[4-[1-[3-(difluoromethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-2-(dimethylamino)acetamide
CID 171681815
4-[(4-chlorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 66651371
methyl 4-[[4-[1-[2-[6-(trifluoromethyl)-2-pyridinyl]acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 171683478
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
CID 171834518
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
1-acetyl-N-[4-(4-chlorophenoxy)phenyl]piperidine-4-carboxamide
CID 6468150
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
tert-butyl 3-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-1-carboxylate
CID 66705849

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 171683523) is methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)Nc2ccc(C3CCN(C(=O)C(c4ccc(Cl)cc4)N(C)C)CC3)cc2)CC1.
What is the InChIKey of methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is MWHLZUALOASTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O4/c1-33(2)27(22-8-12-25(31)13-9-22)29(36)34-18-16-21(17-19-34)20-10-14-26(15-11-20)32-28(35)23-4-6-24(7-5-23)30(37)38-3/h8-15,21,23-24,27H,4-7,16-19H2,1-3H3,(H,32,35).
What are the key properties of methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 540.10 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 171683523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).