(2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide

C23H31FN4 — CID 139323804

IUPAC(2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide
SMILES[H]/N=C(/C=C\C(N)=N\CC(C)(C)c1ccc(F)cc1)C(=C)C/C=C\C(=C)NCC
InChIInChI=1S/C23H31FN4/c1-6-27-18(3)9-7-8-17(2)21(25)14-15-22(26)28-16-23(4,5)19-10-12-20(24)13-11-19/h7,9-15,25,27H,2-3,6,8,16H2,1,4-5H3,(H2,26,28)/b9-7-,15-14-,25-21-
InChIKeyJIKKJVLDVLHQPH-NEBGVJQMSA-N
MW382.53 g/mol
LogP4.66
Rot. Bonds11

About (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide

(2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide (PubChem CID 139323804) has the molecular formula C23H31FN4 and a molecular weight of 382.53 g/mol. Its IUPAC name is (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide.

Molecular Properties

Compound Name(2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide
PubChem CID139323804
Molecular FormulaC23H31FN4
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name(2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide
SMILES[H]/N=C(/C=C\C(N)=N\CC(C)(C)c1ccc(F)cc1)C(=C)C/C=C\C(=C)NCC
InChIInChI=1S/C23H31FN4/c1-6-27-18(3)9-7-8-17(2)21(25)14-15-22(26)28-16-23(4,5)19-10-12-20(24)13-11-19/h7,9-15,25,27H,2-3,6,8,16H2,1,4-5H3,(H2,26,28)/b9-7-,15-14-,25-21-
InChIKeyJIKKJVLDVLHQPH-NEBGVJQMSA-N
XLogP4.66
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.66
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z,5Z,7E)-8-amino-2-ethenyl-7-fluoro-5-[1-(methylamino)ethenyl]-4-methylideneocta-1,5,7-trienyl]-N'-[(2,5-difluorophenyl)methyl]ethanimidamide
CID 89270664
N'-[5-[1-(4-fluorophenyl)ethenyl]-1,2,3,6-tetrahydropyridin-4-yl]-2-phenylethanimidamide
CID 89378701
N'-[5-[1-(4-fluorophenyl)ethenyl]-1,2,3,6-tetrahydropyridin-4-yl]-2-methylbutanimidamide
CID 89378819
N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine
CID 118656314
6-ethylidene-5-(2-fluorobut-2-enylidene)-2-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 123488425
N-[5-cyano-2,3-dimethyl-5-(methylamino)penta-2,4-dienylidene]-N'-[(4-fluorophenyl)methyl]ethanimidamide
CID 123701062
N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methylprop-2-enimidamide
CID 123980735
7-(3-fluoro-4-propylphenyl)-N-methyl-2,3-dihydropyrido[3,4-b]pyrazin-5-amine
CID 132038643
4-Tert-butyl-2-ethyl-5-(4-fluorophenyl)-1,4-dihydropyrimidine
CID 134472426
(2E,5Z,6Z)-2-(2,4-difluorophenyl)-5-ethylidene-N',3-dimethyl-6-(1H-pyrimidin-2-ylidene)octa-2,7-dienimidamide
CID 134594318
(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine
CID 135224090
(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
CID 138666150

Frequently Asked Questions

What is the IUPAC name of (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide?
The IUPAC name of (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide (CID 139323804) is (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide.
What is the SMILES notation for (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide?
The canonical SMILES for (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide is [H]/N=C(/C=C\C(N)=N\CC(C)(C)c1ccc(F)cc1)C(=C)C/C=C\C(=C)NCC.
What is the InChIKey of (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide?
The InChIKey is JIKKJVLDVLHQPH-NEBGVJQMSA-N. The full InChI is InChI=1S/C23H31FN4/c1-6-27-18(3)9-7-8-17(2)21(25)14-15-22(26)28-16-23(4,5)19-10-12-20(24)13-11-19/h7,9-15,25,27H,2-3,6,8,16H2,1,4-5H3,(H2,26,28)/b9-7-,15-14-,25-21-.
What are the key properties of (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide?
(2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide has a molecular weight of 382.53 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-9-(ethylamino)-N'-[2-(4-fluorophenyl)-2-methylpropyl]-4-imino-5-methylidenedeca-2,7,9-trienimidamide is sourced from PubChem (CID 139323804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).