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

C26H27ClN4O2 — CID 46326597

IUPAC2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2N2CCCCC2)cc1
InChIInChI=1S/C26H27ClN4O2/c1-18-9-11-19(12-10-18)29-26(33)30-23-17-20(13-14-24(23)31-15-5-2-6-16-31)28-25(32)21-7-3-4-8-22(21)27/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyPLCHROQLJUDEFG-UHFFFAOYSA-N
MW462.98 g/mol
LogP6.54
Rot. Bonds5

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

2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide (PubChem CID 46326597) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
PubChem CID46326597
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
SMILESCc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2N2CCCCC2)cc1
InChIInChI=1S/C26H27ClN4O2/c1-18-9-11-19(12-10-18)29-26(33)30-23-17-20(13-14-24(23)31-15-5-2-6-16-31)28-25(32)21-7-3-4-8-22(21)27/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyPLCHROQLJUDEFG-UHFFFAOYSA-N
XLogP6.54
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 56.54
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-[(2,4-dimethylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326600
2-chloro-N-[3-[(3-methoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326591
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
N-[3-[(2-chloro-4-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326340
2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 50783204
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
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
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide (CID 46326597) is 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide is Cc1ccc(NC(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2N2CCCCC2)cc1.
What is the InChIKey of 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
The InChIKey is PLCHROQLJUDEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-18-9-11-19(12-10-18)29-26(33)30-23-17-20(13-14-24(23)31-15-5-2-6-16-31)28-25(32)21-7-3-4-8-22(21)27/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,28,32)(H2,29,30,33).
What are the key properties of 2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide?
2-chloro-N-[3-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide has a molecular weight of 462.98 g/mol, XLogP of 6.54, 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-[(4-methylphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide is sourced from PubChem (CID 46326597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).