N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide

C34H42N2O2 — CID 54033723

IUPACN-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
SMILESCN(CCCO)Cc1ccc(C2CCC(N(Cc3ccccc3)C(=O)CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C34H42N2O2/c1-35(24-9-25-37)26-30-16-18-31(19-17-30)32-20-22-33(23-21-32)36(27-29-12-6-3-7-13-29)34(38)15-8-14-28-10-4-2-5-11-28/h2-8,10-14,16-19,32-33,37H,9,15,20-27H2,1H3
InChIKeyLHLCBZVRZXAGQH-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.66
Rot. Bonds12

About N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide

N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide (PubChem CID 54033723) has the molecular formula C34H42N2O2 and a molecular weight of 510.72 g/mol. Its IUPAC name is N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
PubChem CID54033723
Molecular FormulaC34H42N2O2
Molecular Weight510.72 g/mol
Exact Mass510.32
IUPAC NameN-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
SMILESCN(CCCO)Cc1ccc(C2CCC(N(Cc3ccccc3)C(=O)CC=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C34H42N2O2/c1-35(24-9-25-37)26-30-16-18-31(19-17-30)32-20-22-33(23-21-32)36(27-29-12-6-3-7-13-29)34(38)15-8-14-28-10-4-2-5-11-28/h2-8,10-14,16-19,32-33,37H,9,15,20-27H2,1H3
InChIKeyLHLCBZVRZXAGQH-UHFFFAOYSA-N
XLogP6.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
CID 19381449
N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
CID 67810740
4-fluoro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
CID 22076329
2-(3,4-dichlorophenyl)-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N-methylacetamide
CID 22076302
tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate
CID 56977204
4-chloro-N-cyclohexyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]benzamide
CID 22076287
4-chloro-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
CID 22076314
(E)-N-benzyl-4-phenyl-N-prop-2-enylbut-3-enamide
CID 66486277
acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium
CID 173355810
N-benzyl-2-[5-hydroxypentyl(methyl)amino]-N-methylacetamide
CID 107204340
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
CID 70241098

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
The IUPAC name of N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide (CID 54033723) is N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide.
What is the SMILES notation for N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
The canonical SMILES for N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide is CN(CCCO)Cc1ccc(C2CCC(N(Cc3ccccc3)C(=O)CC=Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
The InChIKey is LHLCBZVRZXAGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O2/c1-35(24-9-25-37)26-30-16-18-31(19-17-30)32-20-22-33(23-21-32)36(27-29-12-6-3-7-13-29)34(38)15-8-14-28-10-4-2-5-11-28/h2-8,10-14,16-19,32-33,37H,9,15,20-27H2,1H3.
What are the key properties of N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide has a molecular weight of 510.72 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide is sourced from PubChem (CID 54033723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).