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

C21H25N3O8 — CID 18858514

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C21H25N3O8/c1-30-17-7-5-14(24(28)29)11-15(17)23-20(25)12-16(21(26)27)22-9-8-13-4-6-18(31-2)19(10-13)32-3/h4-7,10-11,16,22H,8-9,12H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyWZNOMIWTQKFVMM-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.23
Rot. Bonds12

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

2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 18858514) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
PubChem CID18858514
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C21H25N3O8/c1-30-17-7-5-14(24(28)29)11-15(17)23-20(25)12-16(21(26)27)22-9-8-13-4-6-18(31-2)19(10-13)32-3/h4-7,10-11,16,22H,8-9,12H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyWZNOMIWTQKFVMM-UHFFFAOYSA-N
XLogP2.23
TPSA149.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
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-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397620
(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
4-(2-methoxy-5-nitroanilino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18858510
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (CID 18858514) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)CC(NCCc1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is WZNOMIWTQKFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-30-17-7-5-14(24(28)29)11-15(17)23-20(25)12-16(21(26)27)22-9-8-13-4-6-18(31-2)19(10-13)32-3/h4-7,10-11,16,22H,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-methoxy-5-nitroanilino)-4-oxobutanoic acid?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 447.44 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 18858514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).