3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide

C16H22Cl2N4O2 — CID 145139162

IUPAC3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
SMILESCNCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCNCC1
InChIInChI=1S/C16H22Cl2N4O2/c1-19-5-4-14(16(24)22-8-6-20-7-9-22)21-15(23)11-2-3-12(17)13(18)10-11/h2-3,10,14,19-20H,4-9H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyIHUHIGIRYRTUBQ-AWEZNQCLSA-N
MW373.28 g/mol
LogP1.13
Rot. Bonds6

About 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide

3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide (PubChem CID 145139162) has the molecular formula C16H22Cl2N4O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
PubChem CID145139162
Molecular FormulaC16H22Cl2N4O2
Molecular Weight373.28 g/mol
Exact Mass372.11
IUPAC Name3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
SMILESCNCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCNCC1
InChIInChI=1S/C16H22Cl2N4O2/c1-19-5-4-14(16(24)22-8-6-20-7-9-22)21-15(23)11-2-3-12(17)13(18)10-11/h2-3,10,14,19-20H,4-9H2,1H3,(H,21,23)/t14-/m0/s1
InChIKeyIHUHIGIRYRTUBQ-AWEZNQCLSA-N
XLogP1.13
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide with MolForge

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Related Compounds

N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 138566963
3,4-dichloro-N-[(2S)-4-hydroxybutan-2-yl]benzamide
CID 97019669
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
4-chloro-N-[1-(3-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119578681
1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
CID 82065298
3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159527879
4-chloro-N-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]benzamide;hydrochloride
CID 119418273
N-[1-(1,4-diazepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 119414624
3,4-dichloro-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429508

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide (CID 145139162) is 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide is CNCC[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCNCC1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
The InChIKey is IHUHIGIRYRTUBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22Cl2N4O2/c1-19-5-4-14(16(24)22-8-6-20-7-9-22)21-15(23)11-2-3-12(17)13(18)10-11/h2-3,10,14,19-20H,4-9H2,1H3,(H,21,23)/t14-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide has a molecular weight of 373.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-4-(methylamino)-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide is sourced from PubChem (CID 145139162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).