N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide

C23H40N4 — CID 143588089

IUPACN'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide
SMILESC=C(NCC1CCCCC1)/C(C)=C/C(/N=C(\C)N/C=N/CC)C(=C)CCC
InChIInChI=1S/C23H40N4/c1-7-12-18(3)23(27-21(6)26-17-24-8-2)15-19(4)20(5)25-16-22-13-10-9-11-14-22/h15,17,22-23,25H,3,5,7-14,16H2,1-2,4,6H3,(H,24,26,27)/b19-15+
InChIKeyRGDOOPXQPLGAHU-XDJHFCHBSA-N
MW372.60 g/mol
LogP5.40
Rot. Bonds11

About N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide

N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide (PubChem CID 143588089) has the molecular formula C23H40N4 and a molecular weight of 372.60 g/mol. Its IUPAC name is N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide.

Molecular Properties

Compound NameN'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide
PubChem CID143588089
Molecular FormulaC23H40N4
Molecular Weight372.60 g/mol
Exact Mass372.33
IUPAC NameN'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide
SMILESC=C(NCC1CCCCC1)/C(C)=C/C(/N=C(\C)N/C=N/CC)C(=C)CCC
InChIInChI=1S/C23H40N4/c1-7-12-18(3)23(27-21(6)26-17-24-8-2)15-19(4)20(5)25-16-22-13-10-9-11-14-22/h15,17,22-23,25H,3,5,7-14,16H2,1-2,4,6H3,(H,24,26,27)/b19-15+
InChIKeyRGDOOPXQPLGAHU-XDJHFCHBSA-N
XLogP5.40
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(3E,5Z,7Z)-5-ethenyl-3-(2-fluoropropan-2-yl)-7-methylnona-1,3,5,7-tetraen-4-yl]-N'-(4-methylcyclohexyl)ethanimidamide
CID 173922770
6-Ethyl-2,3-dimethyl-4-(5-methylheptan-2-yl)-1,6-dihydropyrimidin-3-ium
CID 91128171
N-[(3Z)-3-(aminomethyl)penta-1,3-dien-2-yl]-N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propyl]pentanimidamide
CID 123483519
(Z,7E)-N,5-dimethyl-7-[(5Z)-9-methyl-2-(3-methylpentyl)-1,4,8,9-tetrahydro-1,3-diazonin-7-ylidene]hept-3-en-1-amine
CID 134270603
N-[3-[4-[3-[[C-ethyl-N-[(Z)-4-methylpent-2-enyl]carbonimidoyl]amino]-2-methylpropylidene]cyclohexylidene]propyl]-N',4-dimethylhexanimidamide
CID 134270618
4-Tert-butyl-6-[2-[6-[2-(2,5-dimethyl-1,4-dihydropyrimidin-4-yl)-2-methylpropyl]-2-propan-2-yl-1,4-dihydropyrimidin-4-yl]-2-methylpropyl]-2-ethyl-1,4-dihydropyrimidine
CID 134478786
N-[(2E)-4-(cyclohexylmethylamino)-3-methylpenta-2,4-dien-2-yl]-N'-methylethanimidamide
CID 142023123
ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
CID 143334432
N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine
CID 143419223
2-cyclohexyl-5-N,5-N-diethyl-5,6-dihydro-1H-benzimidazole-5,6-diamine
CID 145642433
N-[(3E,6Z)-3-tert-butyl-6-methyl-5-methylideneocta-1,3,6-trien-4-yl]-N'-(4-methylcyclohexyl)ethanimidamide
CID 156099367
(Z)-4-[[(Z)-1-(3-methylcyclohexa-2,4-dien-1-yl)-2-(methylideneamino)ethenyl]amino]-N'-(4-methylidenecyclohexyl)but-2-enimidamide
CID 156315143

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide?
The IUPAC name of N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide (CID 143588089) is N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide.
What is the SMILES notation for N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide?
The canonical SMILES for N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide is C=C(NCC1CCCCC1)/C(C)=C/C(/N=C(\C)N/C=N/CC)C(=C)CCC.
What is the InChIKey of N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide?
The InChIKey is RGDOOPXQPLGAHU-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H40N4/c1-7-12-18(3)23(27-21(6)26-17-24-8-2)15-19(4)20(5)25-16-22-13-10-9-11-14-22/h15,17,22-23,25H,3,5,7-14,16H2,1-2,4,6H3,(H,24,26,27)/b19-15+.
What are the key properties of N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide?
N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide has a molecular weight of 372.60 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-2-(cyclohexylmethylamino)-3-methyl-6-methylidenenona-1,3-dien-5-yl]-N-(ethyliminomethyl)ethanimidamide is sourced from PubChem (CID 143588089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).