4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid

C19H20N2O5 — CID 142836212

IUPAC4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
SMILES[H]/N=C(\C=C\c1ccc(OC)c(OC)c1)c1c(N)ccc(C(=O)O)c1OC
InChIInChI=1S/C19H20N2O5/c1-24-15-9-5-11(10-16(15)25-2)4-7-13(20)17-14(21)8-6-12(19(22)23)18(17)26-3/h4-10,20H,21H2,1-3H3,(H,22,23)/b7-4+,20-13+
InChIKeyLWIFQVDFEOIORJ-UJPRRALESA-N
MW356.38 g/mol
LogP3.07
Rot. Bonds7

About 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid

4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid (PubChem CID 142836212) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
PubChem CID142836212
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
SMILES[H]/N=C(\C=C\c1ccc(OC)c(OC)c1)c1c(N)ccc(C(=O)O)c1OC
InChIInChI=1S/C19H20N2O5/c1-24-15-9-5-11(10-16(15)25-2)4-7-13(20)17-14(21)8-6-12(19(22)23)18(17)26-3/h4-10,20H,21H2,1-3H3,(H,22,23)/b7-4+,20-13+
InChIKeyLWIFQVDFEOIORJ-UJPRRALESA-N
XLogP3.07
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
3-methoxy-4-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enimidoyl]aniline
CID 142835702
4-amino-3-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enimidoyl]-2-methoxy-N-prop-2-enylbenzamide
CID 142835677
4-amino-3-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-N-(furan-2-ylmethyl)-2-methoxybenzamide
CID 142836563
4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
methyl 3-(3,4-dimethoxyphenyl)prop-2-enimidate
CID 86758496
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid?
The IUPAC name of 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid (CID 142836212) is 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid is [H]/N=C(\C=C\c1ccc(OC)c(OC)c1)c1c(N)ccc(C(=O)O)c1OC.
What is the InChIKey of 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid?
The InChIKey is LWIFQVDFEOIORJ-UJPRRALESA-N. The full InChI is InChI=1S/C19H20N2O5/c1-24-15-9-5-11(10-16(15)25-2)4-7-13(20)17-14(21)8-6-12(19(22)23)18(17)26-3/h4-10,20H,21H2,1-3H3,(H,22,23)/b7-4+,20-13+.
What are the key properties of 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid?
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid has a molecular weight of 356.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 142836212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).