2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide

C22H22ClN3O4 — CID 29239537

IUPAC2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1C(=O)NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H22ClN3O4/c23-19-14-16(26(29)30)10-11-17(19)22(28)25-20-9-5-4-8-18(20)21(27)24-13-12-15-6-2-1-3-7-15/h4-6,8-11,14H,1-3,7,12-13H2,(H,24,27)(H,25,28)
InChIKeyPALPPFFGAZGSCC-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.12
Rot. Bonds7

About 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide

2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide (PubChem CID 29239537) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
PubChem CID29239537
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1C(=O)NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H22ClN3O4/c23-19-14-16(26(29)30)10-11-17(19)22(28)25-20-9-5-4-8-18(20)21(27)24-13-12-15-6-2-1-3-7-15/h4-6,8-11,14H,1-3,7,12-13H2,(H,24,27)(H,25,28)
InChIKeyPALPPFFGAZGSCC-UHFFFAOYSA-N
XLogP5.12
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
2,4-dichloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835962
2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 168520690
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide (CID 29239537) is 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide is O=C(Nc1ccccc1C(=O)NCCC1=CCCCC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
The InChIKey is PALPPFFGAZGSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-19-14-16(26(29)30)10-11-17(19)22(28)25-20-9-5-4-8-18(20)21(27)24-13-12-15-6-2-1-3-7-15/h4-6,8-11,14H,1-3,7,12-13H2,(H,24,27)(H,25,28).
What are the key properties of 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide has a molecular weight of 427.89 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 29239537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).