methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate

C28H35N3O5 — CID 101446849

IUPACmethyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H35N3O5/c1-36-28(33)21-17-18-24(25(19-21)31(34)35)30(23-15-9-4-10-16-23)26(20-11-5-2-6-12-20)27(32)29-22-13-7-3-8-14-22/h2,5-6,11-12,17-19,22-23,26H,3-4,7-10,13-16H2,1H3,(H,29,32)
InChIKeyJOACKGPIOMSVDR-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.71
Rot. Bonds8

About methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate

methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate (PubChem CID 101446849) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate
PubChem CID101446849
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Namemethyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H35N3O5/c1-36-28(33)21-17-18-24(25(19-21)31(34)35)30(23-15-9-4-10-16-23)26(20-11-5-2-6-12-20)27(32)29-22-13-7-3-8-14-22/h2,5-6,11-12,17-19,22-23,26H,3-4,7-10,13-16H2,1H3,(H,29,32)
InChIKeyJOACKGPIOMSVDR-UHFFFAOYSA-N
XLogP5.71
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate with MolForge

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Related Compounds

methyl 4-[cyclohexyl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-3-nitrobenzoate
CID 24773239
methyl 3-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
CID 50992707
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(methylamino)-3-nitrobenzoate
CID 18199286
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619101
methyl 3-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyacetyl)amino]-4-hydroxybenzoate
CID 50992706
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
methyl 4-[[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(pyrazine-2-carbonyl)amino]benzoate
CID 1167533
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649945
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate (CID 101446849) is methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate is COC(=O)c1ccc(N(C2CCCCC2)C(C(=O)NC2CCCCC2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate?
The InChIKey is JOACKGPIOMSVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-36-28(33)21-17-18-24(25(19-21)31(34)35)30(23-15-9-4-10-16-23)26(20-11-5-2-6-12-20)27(32)29-22-13-7-3-8-14-22/h2,5-6,11-12,17-19,22-23,26H,3-4,7-10,13-16H2,1H3,(H,29,32).
What are the key properties of methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate?
methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate has a molecular weight of 493.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclohexyl-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]amino]-3-nitrobenzoate is sourced from PubChem (CID 101446849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).