2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide

C24H30ClN3O2 — CID 9109853

IUPAC2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
SMILESCC(C)c1ccc(CN2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H30ClN3O2/c1-18(2)20-9-7-19(8-10-20)17-27-13-15-28(16-14-27)23(29)11-12-26-24(30)21-5-3-4-6-22(21)25/h3-10,18H,11-17H2,1-2H3,(H,26,30)
InChIKeyXLRBFWKIIHSDER-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.93
Rot. Bonds7

About 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide

2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide (PubChem CID 9109853) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
PubChem CID9109853
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide
SMILESCC(C)c1ccc(CN2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H30ClN3O2/c1-18(2)20-9-7-19(8-10-20)17-27-13-15-28(16-14-27)23(29)11-12-26-24(30)21-5-3-4-6-22(21)25/h3-10,18H,11-17H2,1-2H3,(H,26,30)
InChIKeyXLRBFWKIIHSDER-UHFFFAOYSA-N
XLogP3.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
2-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 28709231
N-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 9077292
N-[3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 37016302
N-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110960066
ethyl 3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]amino]propanoate
CID 17174332
N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide
CID 7964636
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442
2,3-dichloro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157050
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
4-chloro-N-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]benzamide
CID 38027747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide (CID 9109853) is 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide is CC(C)c1ccc(CN2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide?
The InChIKey is XLRBFWKIIHSDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-18(2)20-9-7-19(8-10-20)17-27-13-15-28(16-14-27)23(29)11-12-26-24(30)21-5-3-4-6-22(21)25/h3-10,18H,11-17H2,1-2H3,(H,26,30).
What are the key properties of 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide?
2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide has a molecular weight of 427.98 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 9109853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).