2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide

C19H29ClN4O2 — CID 119392237

IUPAC2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCCN1CCNCC1
InChIInChI=1S/C19H29ClN4O2/c1-14(2)17(23-18(25)15-6-3-4-7-16(15)20)19(26)22-8-5-11-24-12-9-21-10-13-24/h3-4,6-7,14,17,21H,5,8-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyPYEFEACRAGCXKR-UHFFFAOYSA-N
MW380.92 g/mol
LogP1.51
Rot. Bonds8

About 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide

2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide (PubChem CID 119392237) has the molecular formula C19H29ClN4O2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
PubChem CID119392237
Molecular FormulaC19H29ClN4O2
Molecular Weight380.92 g/mol
Exact Mass380.20
IUPAC Name2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCCN1CCNCC1
InChIInChI=1S/C19H29ClN4O2/c1-14(2)17(23-18(25)15-6-3-4-7-16(15)20)19(26)22-8-5-11-24-12-9-21-10-13-24/h3-4,6-7,14,17,21H,5,8-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyPYEFEACRAGCXKR-UHFFFAOYSA-N
XLogP1.51
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 51.51
H-Bond Donors ≤ 53
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-[(2S)-1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51941916
4-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119394253
2-fluoro-N-[3-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)butan-2-yl]benzamide
CID 119445980
2-chloro-N-[3-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 46402931
N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]furan-2-carboxamide;hydrochloride
CID 119394218
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270
2-chloro-N-[(2S)-1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 30954815
4-ethoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide
CID 119394221
2,3-dichloro-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443287
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-methyl-N-[3-methyl-1-oxo-1-[3-(4-phenylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55638967

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide (CID 119392237) is 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCCCN1CCNCC1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
The InChIKey is PYEFEACRAGCXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O2/c1-14(2)17(23-18(25)15-6-3-4-7-16(15)20)19(26)22-8-5-11-24-12-9-21-10-13-24/h3-4,6-7,14,17,21H,5,8-13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide has a molecular weight of 380.92 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide is sourced from PubChem (CID 119392237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).