N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

C16H22ClN3O2 — CID 3655921

IUPACN-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O2/c1-12-3-4-13(11-14(12)17)18-15(21)5-6-16(22)20-9-7-19(2)8-10-20/h3-4,11H,5-10H2,1-2H3,(H,18,21)
InChIKeyBPXLMQPCIBLCHN-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.14
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 3655921) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
PubChem CID3655921
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCc1ccc(NC(=O)CCC(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O2/c1-12-3-4-13(11-14(12)17)18-15(21)5-6-16(22)20-9-7-19(2)8-10-20/h3-4,11H,5-10H2,1-2H3,(H,18,21)
InChIKeyBPXLMQPCIBLCHN-UHFFFAOYSA-N
XLogP2.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
N-(3-chloro-4-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943529
N-(3,4-dichlorophenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 6456922
N-(3-chloro-4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008673
2-[2-(azepan-1-yl)-2-oxoethoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 4591298
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147440
1-butanoyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 113007300
N-(3-chloro-4-methylphenyl)-3-(2,3-dihydroindol-1-yl)propanamide
CID 109034837
N-(5-chloro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 35271440
N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (CID 3655921) is N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is Cc1ccc(NC(=O)CCC(=O)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is BPXLMQPCIBLCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-12-3-4-13(11-14(12)17)18-15(21)5-6-16(22)20-9-7-19(2)8-10-20/h3-4,11H,5-10H2,1-2H3,(H,18,21).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 323.82 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 3655921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).