[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C17H17N3O4 — CID 6152988

IUPAC[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O/N=C(/N)c2ccncc2)cc1OC
InChIInChI=1S/C17H17N3O4/c1-22-14-5-3-12(11-15(14)23-2)4-6-16(21)24-20-17(18)13-7-9-19-10-8-13/h3-11H,1-2H3,(H2,18,20)/b6-4+
InChIKeyHQAZQMYUUHYOKX-GQCTYLIASA-N
MW327.34 g/mol
LogP1.98
Rot. Bonds6

About [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 6152988) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID6152988
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O/N=C(/N)c2ccncc2)cc1OC
InChIInChI=1S/C17H17N3O4/c1-22-14-5-3-12(11-15(14)23-2)4-6-16(21)24-20-17(18)13-7-9-19-10-8-13/h3-11H,1-2H3,(H2,18,20)/b6-4+
InChIKeyHQAZQMYUUHYOKX-GQCTYLIASA-N
XLogP1.98
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
[(Z)-[amino(phenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19289952
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate
CID 19289978
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate
CID 19298271
(E)-3-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 75412887
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 6152988) is [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O/N=C(/N)c2ccncc2)cc1OC.
What is the InChIKey of [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HQAZQMYUUHYOKX-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17N3O4/c1-22-14-5-3-12(11-15(14)23-2)4-6-16(21)24-20-17(18)13-7-9-19-10-8-13/h3-11H,1-2H3,(H2,18,20)/b6-4+.
What are the key properties of [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 327.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6152988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).