2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid

C21H26N2O6 — CID 3359974

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)CC(NCCc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C21H26N2O6/c1-27-17-7-5-4-6-15(17)23-20(24)13-16(21(25)26)22-11-10-14-8-9-18(28-2)19(12-14)29-3/h4-9,12,16,22H,10-11,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyHYWDWYXWQKQACJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.33
Rot. Bonds11

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid

2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid (PubChem CID 3359974) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
PubChem CID3359974
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)CC(NCCc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C21H26N2O6/c1-27-17-7-5-4-6-15(17)23-20(24)13-16(21(25)26)22-11-10-14-8-9-18(28-2)19(12-14)29-3/h4-9,12,16,22H,10-11,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyHYWDWYXWQKQACJ-UHFFFAOYSA-N
XLogP2.33
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397620
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 16803526
(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 7591185
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42704114
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-phenylacetic acid
CID 57178217
3-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 38999781

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid (CID 3359974) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid is COc1ccccc1NC(=O)CC(NCCc1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is HYWDWYXWQKQACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-27-17-7-5-4-6-15(17)23-20(24)13-16(21(25)26)22-11-10-14-8-9-18(28-2)19(12-14)29-3/h4-9,12,16,22H,10-11,13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 402.45 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3359974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).