(Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine

C32H38N4O — CID 164526317

IUPAC(Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine
SMILESC=C/N=C/C(=C\C)CNC(=C)c1cccc(CN/C(C)=C2\CCO\C2=C(\C=C\CC)c2ccncc2)c1
InChIInChI=1S/C32H38N4O/c1-6-9-13-31(28-14-17-34-18-15-28)32-30(16-19-37-32)25(5)36-23-27-11-10-12-29(20-27)24(4)35-22-26(7-2)21-33-8-3/h7-15,17-18,20-21,35-36H,3-4,6,16,19,22-23H2,1-2,5H3/b13-9+,26-7+,30-25+,32-31-,33-21+
InChIKeyPXTBSCWYZCEFNJ-FZLRIWRHSA-N
MW494.68 g/mol
LogP6.96
Rot. Bonds12

About (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine

(Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine (PubChem CID 164526317) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine
PubChem CID164526317
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name(Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine
SMILESC=C/N=C/C(=C\C)CNC(=C)c1cccc(CN/C(C)=C2\CCO\C2=C(\C=C\CC)c2ccncc2)c1
InChIInChI=1S/C32H38N4O/c1-6-9-13-31(28-14-17-34-18-15-28)32-30(16-19-37-32)25(5)36-23-27-11-10-12-29(20-27)24(4)35-22-26(7-2)21-33-8-3/h7-15,17-18,20-21,35-36H,3-4,6,16,19,22-23H2,1-2,5H3/b13-9+,26-7+,30-25+,32-31-,33-21+
InChIKeyPXTBSCWYZCEFNJ-FZLRIWRHSA-N
XLogP6.96
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine with MolForge

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Related Compounds

N-[7-(oxetan-3-yl)-7-azaspiro[3.5]nonan-2-yl]-3-[[[(1E)-1-[(2Z)-2-(1-pyridin-4-ylprop-2-enylidene)oxolan-3-ylidene]ethyl]amino]methyl]benzamide
CID 168933096
3-[[[(1E)-1-[(2E)-2-[(1Z,2E,5E)-1-[(E)-1-aminobut-1-enyl]imino-3-methylocta-2,5-dien-4-ylidene]cyclopentylidene]ethyl]amino]methyl]-N-methylbenzamide
CID 164525763
tert-butyl N-[(Z)-1-[[(2E,4E,5E)-3-methyl-4-[(2E)-2-[1-[[3-(methylcarbamoyl)phenyl]methylamino]ethylidene]cyclopentylidene]octa-2,5-dienylidene]amino]but-1-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174013281
3-[[[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]amino]methyl]-N-[(Z,2E)-2-ethylidenepent-3-enyl]benzamide
CID 146640195
3-[[[2-methyl-2-(oxan-2-yl)propanoyl]amino]methyl]benzoic acid
CID 136556238
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94816645
3-[[[(2E,4E)-hexa-2,4-dienoyl]amino]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94816644
3-[[(7-bromo-3,3a-dihydro-2H-furo[3,2-b]pyridin-4-yl)amino]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 174217262
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
N-[[3-(ethylcarbamoyl)phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 121363594
N-[[3-[ethyl(methyl)carbamoyl]phenyl]methyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 129159098
(E)-3-(3-prop-1-en-2-ylphenyl)prop-1-en-1-amine
CID 134297759

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine?
The IUPAC name of (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine (CID 164526317) is (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine.
What is the SMILES notation for (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine?
The canonical SMILES for (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine is C=C/N=C/C(=C\C)CNC(=C)c1cccc(CN/C(C)=C2\CCO\C2=C(\C=C\CC)c2ccncc2)c1.
What is the InChIKey of (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine?
The InChIKey is PXTBSCWYZCEFNJ-FZLRIWRHSA-N. The full InChI is InChI=1S/C32H38N4O/c1-6-9-13-31(28-14-17-34-18-15-28)32-30(16-19-37-32)25(5)36-23-27-11-10-12-29(20-27)24(4)35-22-26(7-2)21-33-8-3/h7-15,17-18,20-21,35-36H,3-4,6,16,19,22-23H2,1-2,5H3/b13-9+,26-7+,30-25+,32-31-,33-21+.
What are the key properties of (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine?
(Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine has a molecular weight of 494.68 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(ethenyliminomethyl)-N-[1-[3-[[[(1E)-1-[(2Z)-2-[(E)-1-pyridin-4-ylpent-2-enylidene]oxolan-3-ylidene]ethyl]amino]methyl]phenyl]ethenyl]but-2-en-1-amine is sourced from PubChem (CID 164526317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).