3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane

C25H37ClN2O3 — CID 176575975

IUPAC3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane
SMILESC1CCCCC1.CC(C)C(=O)CNC(=O)c1cccc(C2CCCN(C(=O)CCl)C2)c1
InChIInChI=1S/C19H25ClN2O3.C6H12/c1-13(2)17(23)11-21-19(25)15-6-3-5-14(9-15)16-7-4-8-22(12-16)18(24)10-20;1-2-4-6-5-3-1/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3,(H,21,25);1-6H2
InChIKeyHFLBSDAXSUXLJS-UHFFFAOYSA-N
MW449.04 g/mol
LogP4.93
Rot. Bonds6

About 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane

3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane (PubChem CID 176575975) has the molecular formula C25H37ClN2O3 and a molecular weight of 449.04 g/mol. Its IUPAC name is 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane.

Molecular Properties

Compound Name3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane
PubChem CID176575975
Molecular FormulaC25H37ClN2O3
Molecular Weight449.04 g/mol
Exact Mass448.25
IUPAC Name3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane
SMILESC1CCCCC1.CC(C)C(=O)CNC(=O)c1cccc(C2CCCN(C(=O)CCl)C2)c1
InChIInChI=1S/C19H25ClN2O3.C6H12/c1-13(2)17(23)11-21-19(25)15-6-3-5-14(9-15)16-7-4-8-22(12-16)18(24)10-20;1-2-4-6-5-3-1/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3,(H,21,25);1-6H2
InChIKeyHFLBSDAXSUXLJS-UHFFFAOYSA-N
XLogP4.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.04
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide
CID 176575976
cyclohexane;3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide
CID 176576174
3-[1-[2-(oxetan-3-ylamino)acetyl]piperidin-3-yl]-N-(2-oxobutyl)benzamide
CID 176579203
(3R)-N-ethyl-3-[3-(propylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 92890982
(3S)-3-[3-(3-methylbutylcarbamoyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872813
3-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46334247
3-[3-(cyclopropylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789048
3-[3-(cyclohexylcarbamoyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788931
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891172
(3R)-3-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891212
(3S)-3-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891197

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane?
The IUPAC name of 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane (CID 176575975) is 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane.
What is the SMILES notation for 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane?
The canonical SMILES for 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane is C1CCCCC1.CC(C)C(=O)CNC(=O)c1cccc(C2CCCN(C(=O)CCl)C2)c1.
What is the InChIKey of 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane?
The InChIKey is HFLBSDAXSUXLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3.C6H12/c1-13(2)17(23)11-21-19(25)15-6-3-5-14(9-15)16-7-4-8-22(12-16)18(24)10-20;1-2-4-6-5-3-1/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3,(H,21,25);1-6H2.
What are the key properties of 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane?
3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane has a molecular weight of 449.04 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroacetyl)piperidin-3-yl]-N-(3-methyl-2-oxobutyl)benzamide;cyclohexane is sourced from PubChem (CID 176575975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).