N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C24H35N3O3 — CID 42706699

IUPACN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C24H35N3O3/c1-17(2)21(25-22(28)19-10-6-4-7-11-19)24(30)26-14-15-27(18(3)16-26)23(29)20-12-8-5-9-13-20/h5,8-9,12-13,17-19,21H,4,6-7,10-11,14-16H2,1-3H3,(H,25,28)
InChIKeyVSGQKWUJTROJLW-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.08
Rot. Bonds5

About N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 42706699) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID42706699
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C24H35N3O3/c1-17(2)21(25-22(28)19-10-6-4-7-11-19)24(30)26-14-15-27(18(3)16-26)23(29)20-12-8-5-9-13-20/h5,8-9,12-13,17-19,21H,4,6-7,10-11,14-16H2,1-3H3,(H,25,28)
InChIKeyVSGQKWUJTROJLW-UHFFFAOYSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42708594
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706571
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 42706723
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 42706653
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 42706655
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
N-[3-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18136356
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 42707760
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 42706699) is N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1.
What is the InChIKey of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is VSGQKWUJTROJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-17(2)21(25-22(28)19-10-6-4-7-11-19)24(30)26-14-15-27(18(3)16-26)23(29)20-12-8-5-9-13-20/h5,8-9,12-13,17-19,21H,4,6-7,10-11,14-16H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 413.56 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 42706699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).