2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

C21H25N3O7 — CID 18858284

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C(=O)O)cc1OC
InChIInChI=1S/C21H25N3O7/c1-13-4-6-15(24(28)29)11-16(13)23-20(25)12-17(21(26)27)22-9-8-14-5-7-18(30-2)19(10-14)31-3/h4-7,10-11,17,22H,8-9,12H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyMSBHRMBVZHDCKB-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.53
Rot. Bonds11

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858284) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
PubChem CID18858284
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc(CCNC(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C(=O)O)cc1OC
InChIInChI=1S/C21H25N3O7/c1-13-4-6-15(24(28)29)11-16(13)23-20(25)12-17(21(26)27)22-9-8-14-5-7-18(30-2)19(10-14)31-3/h4-7,10-11,17,22H,8-9,12H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyMSBHRMBVZHDCKB-UHFFFAOYSA-N
XLogP2.53
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397620
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858585
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 7592033
4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18858510
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (CID 18858284) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is COc1ccc(CCNC(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is MSBHRMBVZHDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-13-4-6-15(24(28)29)11-16(13)23-20(25)12-17(21(26)27)22-9-8-14-5-7-18(30-2)19(10-14)31-3/h4-7,10-11,17,22H,8-9,12H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 431.45 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).