(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate

C21H27N3O4 — CID 7590922

IUPAC(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
SMILESCCc1ccc(NC(=O)C[C@@H]([NH2+]CCNc2ccccc2OC)C(=O)[O-])cc1
InChIInChI=1S/C21H27N3O4/c1-3-15-8-10-16(11-9-15)24-20(25)14-18(21(26)27)23-13-12-22-17-6-4-5-7-19(17)28-2/h4-11,18,22-23H,3,12-14H2,1-2H3,(H,24,25)(H,26,27)/t18-/m1/s1
InChIKeyWRDJUBCFEUTEDQ-GOSISDBHSA-N
MW385.46 g/mol
LogP0.38
Rot. Bonds11

About (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate

(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate (PubChem CID 7590922) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
PubChem CID7590922
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
SMILESCCc1ccc(NC(=O)C[C@@H]([NH2+]CCNc2ccccc2OC)C(=O)[O-])cc1
InChIInChI=1S/C21H27N3O4/c1-3-15-8-10-16(11-9-15)24-20(25)14-18(21(26)27)23-13-12-22-17-6-4-5-7-19(17)28-2/h4-11,18,22-23H,3,12-14H2,1-2H3,(H,24,25)(H,26,27)/t18-/m1/s1
InChIKeyWRDJUBCFEUTEDQ-GOSISDBHSA-N
XLogP0.38
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591280
(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7590876
(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591218
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7421952
N-[4-[[2-(2-methoxyanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54817342
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
ethyl 4-[3-(2-methoxyanilino)propanoylamino]benzoate
CID 109039451
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
CID 7592456
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090
2-(2-methoxyanilino)-N-phenylacetamide
CID 7636827

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate (CID 7590922) is (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate is CCc1ccc(NC(=O)C[C@@H]([NH2+]CCNc2ccccc2OC)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The InChIKey is WRDJUBCFEUTEDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-15-8-10-16(11-9-15)24-20(25)14-18(21(26)27)23-13-12-22-17-6-4-5-7-19(17)28-2/h4-11,18,22-23H,3,12-14H2,1-2H3,(H,24,25)(H,26,27)/t18-/m1/s1.
What are the key properties of (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate has a molecular weight of 385.46 g/mol, XLogP of 0.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7590922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).