N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide

C28H28ClN3O5 — CID 154709281

IUPACN-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O5/c1-37-25-16-10-19(11-17-25)26(27(33)30-22-7-3-2-4-8-22)31(23-14-12-21(29)13-15-23)28(34)20-6-5-9-24(18-20)32(35)36/h5-6,9-18,22,26H,2-4,7-8H2,1H3,(H,30,33)
InChIKeyJPHPXRZGELMXIE-UHFFFAOYSA-N
MW522.00 g/mol
LogP6.09
Rot. Bonds8

About N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide

N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 154709281) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide
PubChem CID154709281
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC NameN-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O5/c1-37-25-16-10-19(11-17-25)26(27(33)30-22-7-3-2-4-8-22)31(23-14-12-21(29)13-15-23)28(34)20-6-5-9-24(18-20)32(35)36/h5-6,9-18,22,26H,2-4,7-8H2,1H3,(H,30,33)
InChIKeyJPHPXRZGELMXIE-UHFFFAOYSA-N
XLogP6.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-3-nitro-N-phenylbenzamide
CID 154709279
2-(4-chlorophenyl)-N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202552
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 51439690
N-[2-(cyclohexylamino)-1-(4-nitrophenyl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 122437274
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738
5-chloro-N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 98090577
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 1441771
4,5-dichloro-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-1,2-thiazole-3-carboxamide
CID 3197093
N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 3196936
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
CID 3216713
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180658
2-(4-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclopentyl-2-(3-methoxyphenyl)acetamide
CID 3202697

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide (CID 154709281) is N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is JPHPXRZGELMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-37-25-16-10-19(11-17-25)26(27(33)30-22-7-3-2-4-8-22)31(23-14-12-21(29)13-15-23)28(34)20-6-5-9-24(18-20)32(35)36/h5-6,9-18,22,26H,2-4,7-8H2,1H3,(H,30,33).
What are the key properties of N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide?
N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 522.00 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 154709281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).