1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide

C26H32Cl2N2O2 — CID 143538355

IUPAC1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide
SMILESC/C=C(\CCCC)[C@H]1NC(=O)CCC1C(=O)Nc1cccc(Cl)c1.Cc1cccc(Cl)c1
InChIInChI=1S/C19H25ClN2O2.C7H7Cl/c1-3-5-7-13(4-2)18-16(10-11-17(23)22-18)19(24)21-15-9-6-8-14(20)12-15;1-6-3-2-4-7(8)5-6/h4,6,8-9,12,16,18H,3,5,7,10-11H2,1-2H3,(H,21,24)(H,22,23);2-5H,1H3/b13-4+;/t16?,18-;/m1./s1
InChIKeyPDLXQSIIRZQNFF-PECRETLMSA-N
MW475.46 g/mol
LogP6.96
Rot. Bonds6

About 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide

1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide (PubChem CID 143538355) has the molecular formula C26H32Cl2N2O2 and a molecular weight of 475.46 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide
PubChem CID143538355
Molecular FormulaC26H32Cl2N2O2
Molecular Weight475.46 g/mol
Exact Mass474.18
IUPAC Name1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide
SMILESC/C=C(\CCCC)[C@H]1NC(=O)CCC1C(=O)Nc1cccc(Cl)c1.Cc1cccc(Cl)c1
InChIInChI=1S/C19H25ClN2O2.C7H7Cl/c1-3-5-7-13(4-2)18-16(10-11-17(23)22-18)19(24)21-15-9-6-8-14(20)12-15;1-6-3-2-4-7(8)5-6/h4,6,8-9,12,16,18H,3,5,7,10-11H2,1-2H3,(H,21,24)(H,22,23);2-5H,1H3/b13-4+;/t16?,18-;/m1./s1
InChIKeyPDLXQSIIRZQNFF-PECRETLMSA-N
XLogP6.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.46
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide
CID 143538356
chlorobenzene;(2S)-N-(3-chlorophenyl)-2-(3-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 143538627
(1S)-N-(3-chlorophenyl)-2,2-bis(3-methylphenyl)cyclopropane-1-carboxamide
CID 7033241
1-N-(3-chlorophenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140819
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
(3R)-N-(3-chlorophenyl)-7-oxo-1-pentan-2-ylazepane-3-carboxamide
CID 163686162
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
N-(3-chlorophenyl)-5-oxomorpholine-3-carboxamide
CID 110696803
1-(3-chlorophenyl)-3-(heptanoylamino)urea
CID 5162671
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
(6S)-3-butyl-2-butylimino-N-(3-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 7320678

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide (CID 143538355) is 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide is C/C=C(\CCCC)[C@H]1NC(=O)CCC1C(=O)Nc1cccc(Cl)c1.Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide?
The InChIKey is PDLXQSIIRZQNFF-PECRETLMSA-N. The full InChI is InChI=1S/C19H25ClN2O2.C7H7Cl/c1-3-5-7-13(4-2)18-16(10-11-17(23)22-18)19(24)21-15-9-6-8-14(20)12-15;1-6-3-2-4-7(8)5-6/h4,6,8-9,12,16,18H,3,5,7,10-11H2,1-2H3,(H,21,24)(H,22,23);2-5H,1H3/b13-4+;/t16?,18-;/m1./s1.
What are the key properties of 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide?
1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide has a molecular weight of 475.46 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;(2S)-N-(3-chlorophenyl)-2-[(E)-hept-2-en-3-yl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 143538355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).