(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide

C24H31N3O — CID 142583891

IUPAC(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)N/C(C)=C/C(=C/C(=C)C1=CC(C)C(C)N=C1)/C(C=C)=C\C
InChIInChI=1S/C24H31N3O/c1-8-20(9-2)22(13-18(6)27-24(28)21(10-3)14-25)12-17(5)23-11-16(4)19(7)26-15-23/h8-16,19,25H,1,5H2,2-4,6-7H3,(H,27,28)/b18-13+,20-9-,21-10+,22-12-,25-14+
InChIKeyDTELFSNWPCTSDW-FPFJZIGUSA-N
MW377.53 g/mol
LogP5.25
Rot. Bonds8

About (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide

(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide (PubChem CID 142583891) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide
PubChem CID142583891
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)N/C(C)=C/C(=C/C(=C)C1=CC(C)C(C)N=C1)/C(C=C)=C\C
InChIInChI=1S/C24H31N3O/c1-8-20(9-2)22(13-18(6)27-24(28)21(10-3)14-25)12-17(5)23-11-16(4)19(7)26-15-23/h8-16,19,25H,1,5H2,2-4,6-7H3,(H,27,28)/b18-13+,20-9-,21-10+,22-12-,25-14+
InChIKeyDTELFSNWPCTSDW-FPFJZIGUSA-N
XLogP5.25
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-amino-N-[(3E,5Z)-2,5-dimethylocta-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89154078
4-[(1S)-1-amino-2-(methylamino)ethyl]-N-[(E)-4-ethenyliminobut-2-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89384866
6-(1-imino-3-methyliminopropan-2-yl)-3-methyl-1H-pyridin-2-one
CID 90889194
N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
CID 123557280
6-cyclopropyl-3-(1-iminopropan-2-yl)-4-methyl-1H-pyridin-2-one
CID 123915720
4-ethyl-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078769
6-cyclobutyl-3-methanimidoyl-4-methyl-1H-pyridin-2-one
CID 137078773
4-cyclobutyl-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078774
6-cyclopropyl-3-methanimidoyl-4-methyl-1H-pyridin-2-one
CID 137152211
N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
CID 137427714
N-(4-acetamido-7-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-6H-cyclohepta[b]pyridine-7-carboxamide
CID 139444807
N-(4-methylpentan-2-yl)-8H-cyclohepta[c]pyridine-3-carboxamide
CID 141971720

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide?
The IUPAC name of (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide (CID 142583891) is (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide.
What is the SMILES notation for (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide?
The canonical SMILES for (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide is [H]/N=C/C(=C\C)C(=O)N/C(C)=C/C(=C/C(=C)C1=CC(C)C(C)N=C1)/C(C=C)=C\C.
What is the InChIKey of (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide?
The InChIKey is DTELFSNWPCTSDW-FPFJZIGUSA-N. The full InChI is InChI=1S/C24H31N3O/c1-8-20(9-2)22(13-18(6)27-24(28)21(10-3)14-25)12-17(5)23-11-16(4)19(7)26-15-23/h8-16,19,25H,1,5H2,2-4,6-7H3,(H,27,28)/b18-13+,20-9-,21-10+,22-12-,25-14+.
What are the key properties of (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide?
(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide has a molecular weight of 377.53 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide is sourced from PubChem (CID 142583891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).