(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine

C37H50N4 — CID 143630173

IUPAC(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine
SMILESC=N/C=C(\NC[C@@H]1CCCC1C1CCC(C)CC1)c1ccc(-c2ccc(-c3cnc([C@@H](C)CCCC)[nH]3)cc2)cc1
InChIInChI=1S/C37H50N4/c1-5-6-8-27(3)37-40-25-36(41-37)32-21-17-29(18-22-32)28-15-19-31(20-16-28)35(24-38-4)39-23-33-9-7-10-34(33)30-13-11-26(2)12-14-30/h15-22,24-27,30,33-34,39H,4-14,23H2,1-3H3,(H,40,41)/b35-24-/t26?,27-,30?,33-,34?/m0/s1
InChIKeyLTXHXYQWDCDJFN-NFSDXILNSA-N
MW550.84 g/mol
LogP9.87
Rot. Bonds12

About (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine

(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine (PubChem CID 143630173) has the molecular formula C37H50N4 and a molecular weight of 550.84 g/mol. Its IUPAC name is (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine.

Molecular Properties

Compound Name(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine
PubChem CID143630173
Molecular FormulaC37H50N4
Molecular Weight550.84 g/mol
Exact Mass550.40
IUPAC Name(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine
SMILESC=N/C=C(\NC[C@@H]1CCCC1C1CCC(C)CC1)c1ccc(-c2ccc(-c3cnc([C@@H](C)CCCC)[nH]3)cc2)cc1
InChIInChI=1S/C37H50N4/c1-5-6-8-27(3)37-40-25-36(41-37)32-21-17-29(18-22-32)28-15-19-31(20-16-28)35(24-38-4)39-23-33-9-7-10-34(33)30-13-11-26(2)12-14-30/h15-22,24-27,30,33-34,39H,4-14,23H2,1-3H3,(H,40,41)/b35-24-/t26?,27-,30?,33-,34?/m0/s1
InChIKeyLTXHXYQWDCDJFN-NFSDXILNSA-N
XLogP9.87
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.84
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine with MolForge

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Related Compounds

(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[(3S)-3-methylhept-1-en-2-yl]ethene-1,2-diamine
CID 143630064
(2S)-2-N-methyl-1-N-[(Z)-1-[6-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-2-(methylideneamino)ethenyl]propane-1,2-diamine
CID 143630794
(2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide
CID 70986100
3-methyl-3-(methylamino)-N-[2-[[(Z)-2-(methylideneamino)-1-[4-[4-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]amino]ethyl]-2-(2-methylphenyl)-N-propylbutanamide
CID 143630742
(1S)-1-(5-phenyl-1H-imidazol-2-yl)pentan-1-amine
CID 67213867
5-(4-methylphenyl)-2-octan-4-yl-1H-imidazole
CID 177226910
3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]butan-1-amine
CID 80544597
(Z)-2-(methylideneamino)-N-[[(2S)-1-(4-methylpent-1-en-2-yl)pyrrolidin-2-yl]methyl]-1-[4-[6-[2-(1-methylpyrrolidin-2-yl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]ethenamine
CID 134421539
3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]butan-1-amine
CID 80544451
1-[2-[[(Z)-2-[4-[4-[2-[1-[(1-carboxycyclohexanecarbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-2-(methylideneamino)ethenyl]amino]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 134570798
(2R)-2-(diethylamino)-1-[(2S)-2-[[[(Z)-1-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,5-difluorophenyl]phenyl]-2-(methylideneamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 143630140
N-[[5-[4-[4-[2-[(1S)-1-aminoethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine;ethane
CID 143848512

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine?
The IUPAC name of (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine (CID 143630173) is (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine.
What is the SMILES notation for (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine?
The canonical SMILES for (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine is C=N/C=C(\NC[C@@H]1CCCC1C1CCC(C)CC1)c1ccc(-c2ccc(-c3cnc([C@@H](C)CCCC)[nH]3)cc2)cc1.
What is the InChIKey of (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine?
The InChIKey is LTXHXYQWDCDJFN-NFSDXILNSA-N. The full InChI is InChI=1S/C37H50N4/c1-5-6-8-27(3)37-40-25-36(41-37)32-21-17-29(18-22-32)28-15-19-31(20-16-28)35(24-38-4)39-23-33-9-7-10-34(33)30-13-11-26(2)12-14-30/h15-22,24-27,30,33-34,39H,4-14,23H2,1-3H3,(H,40,41)/b35-24-/t26?,27-,30?,33-,34?/m0/s1.
What are the key properties of (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine?
(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine has a molecular weight of 550.84 g/mol, XLogP of 9.87, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[[(1R)-2-(4-methylcyclohexyl)cyclopentyl]methyl]-2-(methylideneamino)ethenamine is sourced from PubChem (CID 143630173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).