2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid

C20H23N3O6 — CID 18858585

IUPAC2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C20H23N3O6/c1-13-3-8-16(18(11-13)23(27)28)22-19(24)12-17(20(25)26)21-10-9-14-4-6-15(29-2)7-5-14/h3-8,11,17,21H,9-10,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyZCOFBNUJNDMAHS-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.53
Rot. Bonds10

About 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid

2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858585) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
PubChem CID18858585
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C20H23N3O6/c1-13-3-8-16(18(11-13)23(27)28)22-19(24)12-17(20(25)26)21-10-9-14-4-6-15(29-2)7-5-14/h3-8,11,17,21H,9-10,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyZCOFBNUJNDMAHS-UHFFFAOYSA-N
XLogP2.53
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
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-(3-methylbutylamino)-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858600
(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397620
4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
N-(4-methoxy-2-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 16849665
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 95091696

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid (CID 18858585) is 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid is COc1ccc(CCNC(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
The InChIKey is ZCOFBNUJNDMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-13-3-8-16(18(11-13)23(27)28)22-19(24)12-17(20(25)26)21-10-9-14-4-6-15(29-2)7-5-14/h3-8,11,17,21H,9-10,12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid?
2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid has a molecular weight of 401.42 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).