[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C20H23N3O5 — CID 7752008

IUPAC[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)cc1
InChIInChI=1S/C20H23N3O5/c1-4-14-5-7-15(8-6-14)13(2)22-19(24)12-28-20(25)17-11-16(23(26)27)9-10-18(17)21-3/h5-11,13,21H,4,12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyVFQNLPLZAHRRKM-CYBMUJFWSA-N
MW385.42 g/mol
LogP3.23
Rot. Bonds8

About [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752008) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752008
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)cc1
InChIInChI=1S/C20H23N3O5/c1-4-14-5-7-15(8-6-14)13(2)22-19(24)12-28-20(25)17-11-16(23(26)27)9-10-18(17)21-3/h5-11,13,21H,4,12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyVFQNLPLZAHRRKM-CYBMUJFWSA-N
XLogP3.23
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684561
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 9454789
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
N-[1-(4-bromophenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 24544627
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(methylamino)benzoate
CID 2542963

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752008) is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CCc1ccc([C@@H](C)NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is VFQNLPLZAHRRKM-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-4-14-5-7-15(8-6-14)13(2)22-19(24)12-28-20(25)17-11-16(23(26)27)9-10-18(17)21-3/h5-11,13,21H,4,12H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 385.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).