2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide

C26H35ClN4O2 — CID 46402931

IUPAC2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
SMILESCc1cccc(N2CCN(CCCNC(=O)C(NC(=O)c3ccccc3Cl)C(C)C)CC2)c1
InChIInChI=1S/C26H35ClN4O2/c1-19(2)24(29-25(32)22-10-4-5-11-23(22)27)26(33)28-12-7-13-30-14-16-31(17-15-30)21-9-6-8-20(3)18-21/h4-6,8-11,18-19,24H,7,12-17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyCQRDQPIRUKOCPY-UHFFFAOYSA-N
MW471.05 g/mol
LogP3.73
Rot. Bonds9

About 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 46402931) has the molecular formula C26H35ClN4O2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
PubChem CID46402931
Molecular FormulaC26H35ClN4O2
Molecular Weight471.05 g/mol
Exact Mass470.24
IUPAC Name2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
SMILESCc1cccc(N2CCN(CCCNC(=O)C(NC(=O)c3ccccc3Cl)C(C)C)CC2)c1
InChIInChI=1S/C26H35ClN4O2/c1-19(2)24(29-25(32)22-10-4-5-11-23(22)27)26(33)28-12-7-13-30-14-16-31(17-15-30)21-9-6-8-20(3)18-21/h4-6,8-11,18-19,24H,7,12-17H2,1-3H3,(H,28,33)(H,29,32)
InChIKeyCQRDQPIRUKOCPY-UHFFFAOYSA-N
XLogP3.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopropan-2-yl]benzamide
CID 55652300
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
2-chloro-N-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51941916
2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55638967
2-methyl-N-[4-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxopentan-2-yl]benzamide
CID 55624203
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119392237
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954815
2,4-dichloro-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885246
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide (CID 46402931) is 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide is Cc1cccc(N2CCN(CCCNC(=O)C(NC(=O)c3ccccc3Cl)C(C)C)CC2)c1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is CQRDQPIRUKOCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O2/c1-19(2)24(29-25(32)22-10-4-5-11-23(22)27)26(33)28-12-7-13-30-14-16-31(17-15-30)21-9-6-8-20(3)18-21/h4-6,8-11,18-19,24H,7,12-17H2,1-3H3,(H,28,33)(H,29,32).
What are the key properties of 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 471.05 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46402931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).