[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C18H25N3O5 — CID 7650963

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C18H25N3O5/c1-3-20(14-7-5-4-6-8-14)17(22)12-26-18(23)13-9-10-15(19-2)16(11-13)21(24)25/h9-11,14,19H,3-8,12H2,1-2H3
InChIKeyPJVQLCJWJGIYGB-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.97
Rot. Bonds7

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650963) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7650963
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C18H25N3O5/c1-3-20(14-7-5-4-6-8-14)17(22)12-26-18(23)13-9-10-15(19-2)16(11-13)21(24)25/h9-11,14,19H,3-8,12H2,1-2H3
InChIKeyPJVQLCJWJGIYGB-UHFFFAOYSA-N
XLogP2.97
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.97
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'}

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate
CID 129250978
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-(dicyclohexylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 3279800
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257402
N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628563
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7650963) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CCN(C(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is PJVQLCJWJGIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-3-20(14-7-5-4-6-8-14)17(22)12-26-18(23)13-9-10-15(19-2)16(11-13)21(24)25/h9-11,14,19H,3-8,12H2,1-2H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).