N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide

C30H38ClN3O4 — CID 46105732

IUPACN-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2ccccc2)C2CCC(NC(=O)C3CCN(C(=O)CCCl)CC3)CC2)cc1
InChIInChI=1S/C30H38ClN3O4/c1-38-27-13-7-24(8-14-27)30(37)34(21-22-5-3-2-4-6-22)26-11-9-25(10-12-26)32-29(36)23-16-19-33(20-17-23)28(35)15-18-31/h2-8,13-14,23,25-26H,9-12,15-21H2,1H3,(H,32,36)
InChIKeyNBTSUBOWBBHSKM-UHFFFAOYSA-N
MW540.10 g/mol
LogP4.63
Rot. Bonds9

About N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide

N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide (PubChem CID 46105732) has the molecular formula C30H38ClN3O4 and a molecular weight of 540.10 g/mol. Its IUPAC name is N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide
PubChem CID46105732
Molecular FormulaC30H38ClN3O4
Molecular Weight540.10 g/mol
Exact Mass539.26
IUPAC NameN-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2ccccc2)C2CCC(NC(=O)C3CCN(C(=O)CCCl)CC3)CC2)cc1
InChIInChI=1S/C30H38ClN3O4/c1-38-27-13-7-24(8-14-27)30(37)34(21-22-5-3-2-4-6-22)26-11-9-25(10-12-26)32-29(36)23-16-19-33(20-17-23)28(35)15-18-31/h2-8,13-14,23,25-26H,9-12,15-21H2,1H3,(H,32,36)
InChIKeyNBTSUBOWBBHSKM-UHFFFAOYSA-N
XLogP4.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.10
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[cyclopropyl-(4-methoxybenzoyl)amino]methyl]benzamide
CID 34178936
N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-hexanoylpiperidine-4-carboxamide
CID 46105695
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46410310
1-(2-chlorobenzoyl)-N-[4-[(4-fluorobenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]piperidine-4-carboxamide
CID 46105688
N-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]cyclobutanecarboxamide
CID 110821946
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
2-(4-methoxyphenyl)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108549864
4-methoxy-N-[1-(2-phenylacetyl)piperidin-4-yl]benzamide
CID 108548897
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551232
3-chloro-N-[1-(4-methoxybenzoyl)piperidin-4-yl]propanamide
CID 108563487
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide (CID 46105732) is N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide is COc1ccc(C(=O)N(Cc2ccccc2)C2CCC(NC(=O)C3CCN(C(=O)CCCl)CC3)CC2)cc1.
What is the InChIKey of N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide?
The InChIKey is NBTSUBOWBBHSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O4/c1-38-27-13-7-24(8-14-27)30(37)34(21-22-5-3-2-4-6-22)26-11-9-25(10-12-26)32-29(36)23-16-19-33(20-17-23)28(35)15-18-31/h2-8,13-14,23,25-26H,9-12,15-21H2,1H3,(H,32,36).
What are the key properties of N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide?
N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide has a molecular weight of 540.10 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl-(4-methoxybenzoyl)amino]cyclohexyl]-1-(3-chloropropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 46105732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).