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

C22H28N2O3 — CID 137385038

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal
SMILESC=C(/C=C\C=N\C(=C/C=O)c1ccc(OC)c(OC)c1)N1CCC(C)CC1
InChIInChI=1S/C22H28N2O3/c1-17-9-13-24(14-10-17)18(2)6-5-12-23-20(11-15-25)19-7-8-21(26-3)22(16-19)27-4/h5-8,11-12,15-17H,2,9-10,13-14H2,1,3-4H3/b6-5-,20-11-,23-12+
InChIKeyIFCVAFPIOPFKFT-KWLDBWTBSA-N
MW368.48 g/mol
LogP4.12
Rot. Bonds8

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

(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal (PubChem CID 137385038) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal
PubChem CID137385038
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal
SMILESC=C(/C=C\C=N\C(=C/C=O)c1ccc(OC)c(OC)c1)N1CCC(C)CC1
InChIInChI=1S/C22H28N2O3/c1-17-9-13-24(14-10-17)18(2)6-5-12-23-20(11-15-25)19-7-8-21(26-3)22(16-19)27-4/h5-8,11-12,15-17H,2,9-10,13-14H2,1,3-4H3/b6-5-,20-11-,23-12+
InChIKeyIFCVAFPIOPFKFT-KWLDBWTBSA-N
XLogP4.12
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
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-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal (CID 137385038) is (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-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)N1CCC(C)CC1.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal?
The InChIKey is IFCVAFPIOPFKFT-KWLDBWTBSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-9-13-24(14-10-17)18(2)6-5-12-23-20(11-15-25)19-7-8-21(26-3)22(16-19)27-4/h5-8,11-12,15-17H,2,9-10,13-14H2,1,3-4H3/b6-5-,20-11-,23-12+.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal?
(Z)-3-(3,4-dimethoxyphenyl)-3-[[(2Z)-4-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal has a molecular weight of 368.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 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-(4-methylpiperidin-1-yl)penta-2,4-dienylidene]amino]prop-2-enal is sourced from PubChem (CID 137385038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).