N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide

C26H47N3 — CID 154973510

IUPACN-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide
SMILESC=CC/C(C)=C(/N=C(\C)N(CC)C(C)C(C)CC)C(=C/CCC(=C)C)\N(C)CC
InChIInChI=1S/C26H47N3/c1-12-17-22(8)26(25(28(11)14-3)19-16-18-20(5)6)27-24(10)29(15-4)23(9)21(7)13-2/h12,19,21,23H,1,5,13-18H2,2-4,6-11H3/b25-19+,26-22+,27-24+
InChIKeyLFYCGMMEWJZBKM-COINHSKWSA-N
MW401.68 g/mol
LogP7.20
Rot. Bonds13

About N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide

N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide (PubChem CID 154973510) has the molecular formula C26H47N3 and a molecular weight of 401.68 g/mol. Its IUPAC name is N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide
PubChem CID154973510
Molecular FormulaC26H47N3
Molecular Weight401.68 g/mol
Exact Mass401.38
IUPAC NameN-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide
SMILESC=CC/C(C)=C(/N=C(\C)N(CC)C(C)C(C)CC)C(=C/CCC(=C)C)\N(C)CC
InChIInChI=1S/C26H47N3/c1-12-17-22(8)26(25(28(11)14-3)19-16-18-20(5)6)27-24(10)29(15-4)23(9)21(7)13-2/h12,19,21,23H,1,5,13-18H2,2-4,6-11H3/b25-19+,26-22+,27-24+
InChIKeyLFYCGMMEWJZBKM-COINHSKWSA-N
XLogP7.20
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide
CID 130439459
(2Z)-N-[[4-(2-fluorobutan-2-yl)-3-methyl-4H-pyrimidin-2-yl]methyl]-N-(2-methylbutyl)hexa-2,5-dien-1-amine
CID 173929643
N'-[(3Z,6Z)-7-fluoro-5-methylidene-6-(2-methylprop-1-enyl)nona-1,3,6,8-tetraen-2-yl]-N,3-dimethyl-N-propan-2-ylpent-4-enimidamide
CID 178752590
(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide
CID 123824883
(1E)-N,N-dimethyl-1-[(5Z)-1-methyl-5-[(Z)-2-methylhex-4-en-3-ylidene]-2-prop-2-enylimidazol-4-ylidene]methanamine
CID 135136862
(1E)-N,N-dimethyl-1-[(5Z)-1-methyl-2-(3-methylbutyl)-5-[(Z)-pent-3-en-2-ylidene]imidazol-4-ylidene]methanamine
CID 135142718
N-[(3E)-3-(4,6-dimethylcyclohexa-1,5-dien-1-yl)penta-1,3-dien-2-yl]-3-propan-2-yl-5-propan-2-ylideneimidazol-4-imine
CID 135301394
N-(3-cyclohepta-1,3,6-trien-1-yl-2-methylpropyl)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N'-methylethanimidamide
CID 146616467
2-(dimethylamino)-N'-ethenyl-N-[(3E)-3-ethenyl-5-methylhexa-3,5-dien-2-yl]-N-methylethanimidamide;ethane
CID 153599377
N'-ethyl-N-[4-[ethyl-[(6Z)-4-propan-2-ylidene-5-propylnona-1,6,8-trien-2-yl]amino]butan-2-yl]-N-methylethanimidamide
CID 154980407
N'-[(Z,2E)-2-ethylidenehept-3-enyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methylcyclohexanecarboximidamide
CID 166885722
(E)-N,N,3-trimethyl-N'-[(3E)-3-(prop-1-en-2-ylamino)hexa-3,5-dien-2-yl]hept-4-enimidamide
CID 173864750

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide?
The IUPAC name of N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide (CID 154973510) is N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide.
What is the SMILES notation for N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide?
The canonical SMILES for N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide is C=CC/C(C)=C(/N=C(\C)N(CC)C(C)C(C)CC)C(=C/CCC(=C)C)\N(C)CC.
What is the InChIKey of N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide?
The InChIKey is LFYCGMMEWJZBKM-COINHSKWSA-N. The full InChI is InChI=1S/C26H47N3/c1-12-17-22(8)26(25(28(11)14-3)19-16-18-20(5)6)27-24(10)29(15-4)23(9)21(7)13-2/h12,19,21,23H,1,5,13-18H2,2-4,6-11H3/b25-19+,26-22+,27-24+.
What are the key properties of N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide?
N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide has a molecular weight of 401.68 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4E,6E)-6-[ethyl(methyl)amino]-4,10-dimethylundeca-1,4,6,10-tetraen-5-yl]-N-(3-methylpentan-2-yl)ethanimidamide is sourced from PubChem (CID 154973510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).