N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide

C27H36N2O — CID 145260758

IUPACN'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide
SMILESCC(C)=C/C(=N\C(=C(/C)c1ccccc1)c1ccccc1)N(CCCCO)C(C)C
InChIInChI=1S/C27H36N2O/c1-21(2)20-26(29(22(3)4)18-12-13-19-30)28-27(25-16-10-7-11-17-25)23(5)24-14-8-6-9-15-24/h6-11,14-17,20,22,30H,12-13,18-19H2,1-5H3/b27-23+,28-26+
InChIKeyNKXUKIFEKYGJQT-GKDSKZQZSA-N
MW404.60 g/mol
LogP6.42
Rot. Bonds9

About N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide

N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide (PubChem CID 145260758) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide.

Molecular Properties

Compound NameN'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide
PubChem CID145260758
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC NameN'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide
SMILESCC(C)=C/C(=N\C(=C(/C)c1ccccc1)c1ccccc1)N(CCCCO)C(C)C
InChIInChI=1S/C27H36N2O/c1-21(2)20-26(29(22(3)4)18-12-13-19-30)28-27(25-16-10-7-11-17-25)23(5)24-14-8-6-9-15-24/h6-11,14-17,20,22,30H,12-13,18-19H2,1-5H3/b27-23+,28-26+
InChIKeyNKXUKIFEKYGJQT-GKDSKZQZSA-N
XLogP6.42
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-N'-[(Z)-2-(methylideneamino)-1,2-diphenylethenyl]-N-propan-2-ylethanimidamide
CID 134217388
4-[ethyl-[(1R)-1-phenylethyl]amino]butan-1-ol
CID 129034055
3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911606
N-[3-[3-hydroxypropyl(propan-2-yl)amino]-3-oxopropyl]benzamide
CID 61038662
7-[3-hydroxypropyl(propan-2-yl)amino]heptan-1-ol
CID 178129959
N-(3-hydroxypropyl)-2-phenyl-N-propan-2-ylbutanamide
CID 54917384
N-[4-(methylamino)-4-oxobutyl]-N-propan-2-ylbenzamide
CID 91902584
4-amino-N-(3-hydroxypropyl)-4-phenyl-N-propan-2-ylbutanamide
CID 63324041
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-methylphenyl)ethanone
CID 62030544
N-(3-hydroxypropyl)-2-phenylmethoxy-N-propan-2-ylpropanamide
CID 61039574
N-(3-hydroxypropyl)-2-iodo-N-propan-2-ylbenzamide
CID 61039022
4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54999256

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide?
The IUPAC name of N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide (CID 145260758) is N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide.
What is the SMILES notation for N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide?
The canonical SMILES for N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide is CC(C)=C/C(=N\C(=C(/C)c1ccccc1)c1ccccc1)N(CCCCO)C(C)C.
What is the InChIKey of N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide?
The InChIKey is NKXUKIFEKYGJQT-GKDSKZQZSA-N. The full InChI is InChI=1S/C27H36N2O/c1-21(2)20-26(29(22(3)4)18-12-13-19-30)28-27(25-16-10-7-11-17-25)23(5)24-14-8-6-9-15-24/h6-11,14-17,20,22,30H,12-13,18-19H2,1-5H3/b27-23+,28-26+.
What are the key properties of N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide?
N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide has a molecular weight of 404.60 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,2-diphenylprop-1-enyl]-N-(4-hydroxybutyl)-3-methyl-N-propan-2-ylbut-2-enimidamide is sourced from PubChem (CID 145260758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).