5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide

C20H21ClN2O4 — CID 60614896

IUPAC5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(OC2CCCCC2)cc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O4/c21-15-8-11-19(23(25)26)18(12-15)20(24)22-13-14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h6-12,16H,1-5,13H2,(H,22,24)
InChIKeyDSADNDUDKDKZBP-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.89
Rot. Bonds6

About 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide

5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide (PubChem CID 60614896) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide
PubChem CID60614896
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(OC2CCCCC2)cc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O4/c21-15-8-11-19(23(25)26)18(12-15)20(24)22-13-14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h6-12,16H,1-5,13H2,(H,22,24)
InChIKeyDSADNDUDKDKZBP-UHFFFAOYSA-N
XLogP4.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 60615000
cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate
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1-(5-cyclohexyloxy-2-nitrophenyl)ethanone
CID 104613740
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
5-chloro-N-[(1-cyclopentyltetrazol-5-yl)methyl]-2-nitrobenzamide
CID 30295444
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793853
N-[(4-cyclohexyloxyphenyl)methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60614821
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide (CID 60614896) is 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide is O=C(NCc1ccc(OC2CCCCC2)cc1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide?
The InChIKey is DSADNDUDKDKZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c21-15-8-11-19(23(25)26)18(12-15)20(24)22-13-14-6-9-17(10-7-14)27-16-4-2-1-3-5-16/h6-12,16H,1-5,13H2,(H,22,24).
What are the key properties of 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide?
5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide has a molecular weight of 388.85 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 60614896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).