butane;(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;ethane

C30H47N3O — CID 142583890

IUPACbutane;(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;ethane
SMILESCC.CCCC.[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.C4H10.C2H6/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;1-3-4-2;1-2/h8-16,19,25H,1,5H2,2-4,6-7H3,(H,27,28);3-4H2,1-2H3;1-2H3/b18-13+,20-9-,21-10+,22-12-,25-14+;;
InChIKeyMWWGOXZFSWWBHF-DDAMGLBFSA-N
MW465.73 g/mol
LogP8.09
Rot. Bonds9

About butane;(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;ethane

butane;(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;ethane (PubChem CID 142583890) has the molecular formula C30H47N3O and a molecular weight of 465.73 g/mol. Its IUPAC name is butane;(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;ethane.

Molecular Properties

Compound Namebutane;(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;ethane
PubChem CID142583890
Molecular FormulaC30H47N3O
Molecular Weight465.73 g/mol
Exact Mass465.37
IUPAC Namebutane;(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;ethane
SMILESCC.CCCC.[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.C4H10.C2H6/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;1-3-4-2;1-2/h8-16,19,25H,1,5H2,2-4,6-7H3,(H,27,28);3-4H2,1-2H3;1-2H3/b18-13+,20-9-,21-10+,22-12-,25-14+;;
InChIKeyMWWGOXZFSWWBHF-DDAMGLBFSA-N
XLogP8.09
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 58.09
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'}

Analyze butane;(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;ethane with MolForge

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Related Compounds

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
4-ethyl-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078769
N-[(2E,4E)-5-[ethenyl(propan-2-yl)amino]hepta-2,4,6-trienyl]-4H-azepine-6-carboxamide
CID 137427714
N-(4-methylpentan-2-yl)-8H-cyclohepta[c]pyridine-3-carboxamide
CID 141971720
2-cyclohepta-1,5-dien-1-yl-N-(4,5-dimethylcyclohexa-1,5-dien-1-yl)-3-methyl-2,3-dihydropyridine-5-carboxamide;molecular hydrogen
CID 142913406
(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide
CID 166797939
(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide
CID 167446867
(2E,4Z)-N-[(2E,4Z,6E,7E,9E)-10-acetamido-7-ethenyl-6-ethylideneundeca-2,4,7,9-tetraen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690720
(2E,4Z)-N-[(3E,5E,7E,9E)-10-acetamido-6,7-bis(ethenyl)dodeca-1,3,5,7,9,11-hexaen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690736
5-methyl-N-[(E)-pent-2-en-2-yl]-2H-pyridin-2-ide-4-carboxamide;rhenium
CID 171513057
(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

Frequently Asked Questions

What is the IUPAC name of butane;(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;ethane?
The IUPAC name of butane;(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;ethane (CID 142583890) is butane;(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;ethane.
What is the SMILES notation for butane;(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;ethane?
The canonical SMILES for butane;(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;ethane is CC.CCCC.[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 butane;(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;ethane?
The InChIKey is MWWGOXZFSWWBHF-DDAMGLBFSA-N. The full InChI is InChI=1S/C24H31N3O.C4H10.C2H6/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;1-3-4-2;1-2/h8-16,19,25H,1,5H2,2-4,6-7H3,(H,27,28);3-4H2,1-2H3;1-2H3/b18-13+,20-9-,21-10+,22-12-,25-14+;;.
What are the key properties of butane;(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;ethane?
butane;(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;ethane has a molecular weight of 465.73 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(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;ethane is sourced from PubChem (CID 142583890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).