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

C16H21N3O5 — CID 7148980

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C16H21N3O5/c1-10-2-4-11(5-3-10)18-15(20)9-24-16(21)13-7-6-12(19(22)23)8-14(13)17/h6-8,10-11H,2-5,9,17H2,1H3,(H,18,20)
InChIKeyZNVVDEZDPXXATF-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.03
Rot. Bonds5

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

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 7148980) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID7148980
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESCC1CCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C16H21N3O5/c1-10-2-4-11(5-3-10)18-15(20)9-24-16(21)13-7-6-12(19(22)23)8-14(13)17/h6-8,10-11H,2-5,9,17H2,1H3,(H,18,20)
InChIKeyZNVVDEZDPXXATF-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'}

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Related Compounds

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
CID 18085469
2-(2-methoxy-5-nitrophenoxy)-N-(4-methylcyclohexyl)acetamide
CID 7931813
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-amino-4-nitrobenzoate
CID 7149101

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 7148980) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate is CC1CCC(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2N)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is ZNVVDEZDPXXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10-2-4-11(5-3-10)18-15(20)9-24-16(21)13-7-6-12(19(22)23)8-14(13)17/h6-8,10-11H,2-5,9,17H2,1H3,(H,18,20).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-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] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 7148980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).