(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal

C21H24N2O3 — CID 137385034

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal
SMILESC=C(/C=C\C=N\C(=C/C=O)c1ccc(OC)c(OC)c1)C1=CCCNC1
InChIInChI=1S/C21H24N2O3/c1-16(18-7-5-11-22-15-18)6-4-12-23-19(10-13-24)17-8-9-20(25-2)21(14-17)26-3/h4,6-10,12-14,22H,1,5,11,15H2,2-3H3/b6-4-,19-10-,23-12+
InChIKeyIVRUHLVLGVAZHL-CQEVDQQNSA-N
MW352.43 g/mol
LogP3.35
Rot. Bonds8

About (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal

(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal (PubChem CID 137385034) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal
PubChem CID137385034
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal
SMILESC=C(/C=C\C=N\C(=C/C=O)c1ccc(OC)c(OC)c1)C1=CCCNC1
InChIInChI=1S/C21H24N2O3/c1-16(18-7-5-11-22-15-18)6-4-12-23-19(10-13-24)17-8-9-20(25-2)21(14-17)26-3/h4,6-10,12-14,22H,1,5,11,15H2,2-3H3/b6-4-,19-10-,23-12+
InChIKeyIVRUHLVLGVAZHL-CQEVDQQNSA-N
XLogP3.35
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal (CID 137385034) is (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal is C=C(/C=C\C=N\C(=C/C=O)c1ccc(OC)c(OC)c1)C1=CCCNC1.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal?
The InChIKey is IVRUHLVLGVAZHL-CQEVDQQNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16(18-7-5-11-22-15-18)6-4-12-23-19(10-13-24)17-8-9-20(25-2)21(14-17)26-3/h4,6-10,12-14,22H,1,5,11,15H2,2-3H3/b6-4-,19-10-,23-12+.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal?
(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal has a molecular weight of 352.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(1,2,3,6-tetrahydropyridin-5-yl)penta-2,4-dienylidene]amino]prop-2-enal is sourced from PubChem (CID 137385034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).