5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

C28H31ClN4O2 — CID 42661834

IUPAC5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C28H31ClN4O2/c1-20-10-11-23(19-25(20)29)32-28(35)31-22-12-13-26(33-16-6-3-7-17-33)24(18-22)27(34)30-15-14-21-8-4-2-5-9-21/h2,4-5,8-13,18-19H,3,6-7,14-17H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyGXKOAZXERCGJAI-UHFFFAOYSA-N
MW491.04 g/mol
LogP6.26
Rot. Bonds7

About 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide

5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (PubChem CID 42661834) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
PubChem CID42661834
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Name5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
SMILESCc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C28H31ClN4O2/c1-20-10-11-23(19-25(20)29)32-28(35)31-22-12-13-26(33-16-6-3-7-17-33)24(18-22)27(34)30-15-14-21-8-4-2-5-9-21/h2,4-5,8-13,18-19H,3,6-7,14-17H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyGXKOAZXERCGJAI-UHFFFAOYSA-N
XLogP6.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 56.26
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]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 42661889
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
5-(naphthalen-1-ylcarbamoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 42661823
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
N-(2-phenylethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065454
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 3895731
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1065465
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
5-[(2-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 42755758
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063328
5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 3250365

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide (CID 42661834) is 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is Cc1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCc3ccccc3)c2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
The InChIKey is GXKOAZXERCGJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-20-10-11-23(19-25(20)29)32-28(35)31-22-12-13-26(33-16-6-3-7-17-33)24(18-22)27(34)30-15-14-21-8-4-2-5-9-21/h2,4-5,8-13,18-19H,3,6-7,14-17H2,1H3,(H,30,34)(H2,31,32,35).
What are the key properties of 5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide?
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide has a molecular weight of 491.04 g/mol, XLogP of 6.26, 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]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 42661834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).