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

C24H34ClN3O3 — CID 42708594

IUPACN-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccccc2Cl)C(C)C1
InChIInChI=1S/C24H34ClN3O3/c1-16(2)21(26-22(29)18-9-5-4-6-10-18)24(31)27-13-14-28(17(3)15-27)23(30)19-11-7-8-12-20(19)25/h7-8,11-12,16-18,21H,4-6,9-10,13-15H2,1-3H3,(H,26,29)
InChIKeyMRYXWYGTVFGOQI-UHFFFAOYSA-N
MW448.01 g/mol
LogP3.73
Rot. Bonds5

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

N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 42708594) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID42708594
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC NameN-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccccc2Cl)C(C)C1
InChIInChI=1S/C24H34ClN3O3/c1-16(2)21(26-22(29)18-9-5-4-6-10-18)24(31)27-13-14-28(17(3)15-27)23(30)19-11-7-8-12-20(19)25/h7-8,11-12,16-18,21H,4-6,9-10,13-15H2,1-3H3,(H,26,29)
InChIKeyMRYXWYGTVFGOQI-UHFFFAOYSA-N
XLogP3.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706571
N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 42708596
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
N-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24594846
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 42707760
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide;hydrochloride
CID 119594366
ethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 51159672
1-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methoxyphenyl)urea
CID 42706642
N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18135389
N-[3-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18136356

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 42708594) is N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(C(=O)c2ccccc2Cl)C(C)C1.
What is the InChIKey of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is MRYXWYGTVFGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-16(2)21(26-22(29)18-9-5-4-6-10-18)24(31)27-13-14-28(17(3)15-27)23(30)19-11-7-8-12-20(19)25/h7-8,11-12,16-18,21H,4-6,9-10,13-15H2,1-3H3,(H,26,29).
What are the key properties of N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 448.01 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 42708594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).