2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide

C27H29ClN4O2 — CID 46326600

IUPAC2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C27H29ClN4O2/c1-18-10-12-23(19(2)16-18)30-27(34)31-24-17-20(11-13-25(24)32-14-6-3-7-15-32)29-26(33)21-8-4-5-9-22(21)28/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyOKSPUEZNENVDFP-UHFFFAOYSA-N
MW477.01 g/mol
LogP6.84
Rot. Bonds5

About 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide

2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide (PubChem CID 46326600) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
PubChem CID46326600
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C27H29ClN4O2/c1-18-10-12-23(19(2)16-18)30-27(34)31-24-17-20(11-13-25(24)32-14-6-3-7-15-32)29-26(33)21-8-4-5-9-22(21)28/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyOKSPUEZNENVDFP-UHFFFAOYSA-N
XLogP6.84
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 56.84
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

2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326597
2-chloro-N-[3-[(3-methoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326591
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065200
5-[(2,4-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4544278
2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 50783204
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[3-[(3,5-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326500
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326408

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide (CID 46326600) is 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide is Cc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2N2CCCCC2)c(C)c1.
What is the InChIKey of 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The InChIKey is OKSPUEZNENVDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-18-10-12-23(19(2)16-18)30-27(34)31-24-17-20(11-13-25(24)32-14-6-3-7-15-32)29-26(33)21-8-4-5-9-22(21)28/h4-5,8-13,16-17H,3,6-7,14-15H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide has a molecular weight of 477.01 g/mol, XLogP of 6.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide is sourced from PubChem (CID 46326600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).