[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C16H21N3O5 — CID 7781532

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H21N3O5/c1-10-2-5-12(6-3-10)18-15(20)9-24-16(21)11-4-7-13(17)14(8-11)19(22)23/h4,7-8,10,12H,2-3,5-6,9,17H2,1H3,(H,18,20)
InChIKeyAQMDTIISIYWDAL-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.03
Rot. Bonds5

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 7781532) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID7781532
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H21N3O5/c1-10-2-5-12(6-3-10)18-15(20)9-24-16(21)11-4-7-13(17)14(8-11)19(22)23/h4,7-8,10,12H,2-3,5-6,9,17H2,1H3,(H,18,20)
InChIKeyAQMDTIISIYWDAL-UHFFFAOYSA-N
XLogP2.03
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380
4-amino-N-(3-methylcyclopentyl)-3-nitrobenzamide
CID 114540566
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619101
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 7781532) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is CC1CCC(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is AQMDTIISIYWDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10-2-5-12(6-3-10)18-15(20)9-24-16(21)11-4-7-13(17)14(8-11)19(22)23/h4,7-8,10,12H,2-3,5-6,9,17H2,1H3,(H,18,20).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 335.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).