4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide

C21H31N3O3 — CID 18159891

IUPAC4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(C(=O)C(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-14(2)18(22-19(25)17-8-6-16(5)7-9-17)21(27)24-12-10-23(11-13-24)20(26)15(3)4/h6-9,14-15,18H,10-13H2,1-5H3,(H,22,25)
InChIKeyQZVSIMWQMFANNY-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.08
Rot. Bonds5

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

4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 18159891) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
PubChem CID18159891
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(C(=O)C(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-14(2)18(22-19(25)17-8-6-16(5)7-9-17)21(27)24-12-10-23(11-13-24)20(26)15(3)4/h6-9,14-15,18H,10-13H2,1-5H3,(H,22,25)
InChIKeyQZVSIMWQMFANNY-UHFFFAOYSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
N-[(2R)-1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 30688869
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
4-methyl-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
CID 51289843
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119636248
N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119645429
4-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]morpholine-2-carboxylic acid
CID 119239108
N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55435428
N-[1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55863794
N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide (CID 18159891) is 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is Cc1ccc(C(=O)NC(C(=O)N2CCN(C(=O)C(C)C)CC2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The InChIKey is QZVSIMWQMFANNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)18(22-19(25)17-8-6-16(5)7-9-17)21(27)24-12-10-23(11-13-24)20(26)15(3)4/h6-9,14-15,18H,10-13H2,1-5H3,(H,22,25).
What are the key properties of 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 373.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 18159891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).