5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide

C29H33ClN4O2 — CID 42661889

IUPAC5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C29H33ClN4O2/c1-20-13-16-34(17-14-20)27-11-10-23(32-29(36)33-24-9-8-21(2)26(30)19-24)18-25(27)28(35)31-15-12-22-6-4-3-5-7-22/h3-11,18-20H,12-17H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyBGHIIORPDIOTER-UHFFFAOYSA-N
MW505.06 g/mol
LogP6.50
Rot. Bonds7

About 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide

5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide (PubChem CID 42661889) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
PubChem CID42661889
Molecular FormulaC29H33ClN4O2
Molecular Weight505.06 g/mol
Exact Mass504.23
IUPAC Name5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C29H33ClN4O2/c1-20-13-16-34(17-14-20)27-11-10-23(32-29(36)33-24-9-8-21(2)26(30)19-24)18-25(27)28(35)31-15-12-22-6-4-3-5-7-22/h3-11,18-20H,12-17H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyBGHIIORPDIOTER-UHFFFAOYSA-N
XLogP6.50
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661834
5-[(4-methoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067260
5-[(2-fluorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067247
5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
N-benzyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)benzamide
CID 42753386
N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 4621165
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
CID 42659015
5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3544747
5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 4015486
N-[4-(4-methylpiperidin-1-yl)-3-(2-phenylethylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42757099
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
2-(4-benzylpiperidin-1-yl)-5-[[(2S)-2-chloropropanoyl]amino]-N-(2-phenylethyl)benzamide
CID 92967321

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide (CID 42661889) is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide is Cc1ccc(NC(=O)Nc2ccc(N3CCC(C)CC3)c(C(=O)NCCc3ccccc3)c2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
The InChIKey is BGHIIORPDIOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2/c1-20-13-16-34(17-14-20)27-11-10-23(32-29(36)33-24-9-8-21(2)26(30)19-24)18-25(27)28(35)31-15-12-22-6-4-3-5-7-22/h3-11,18-20H,12-17H2,1-2H3,(H,31,35)(H2,32,33,36).
What are the key properties of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide?
5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide has a molecular weight of 505.06 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42661889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).