N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide

C29H40N2O2 — CID 67810740

IUPACN-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
SMILESCCN(C(=O)CC=Cc1ccccc1)C1CCC(c2ccc(CNCCCCO)cc2)CC1
InChIInChI=1S/C29H40N2O2/c1-2-31(29(33)12-8-11-24-9-4-3-5-10-24)28-19-17-27(18-20-28)26-15-13-25(14-16-26)23-30-21-6-7-22-32/h3-5,8-11,13-16,27-28,30,32H,2,6-7,12,17-23H2,1H3
InChIKeyHBRRGWCRRMEUIS-UHFFFAOYSA-N
MW448.65 g/mol
LogP5.53
Rot. Bonds12

About N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide

N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide (PubChem CID 67810740) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
PubChem CID67810740
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC NameN-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
SMILESCCN(C(=O)CC=Cc1ccccc1)C1CCC(c2ccc(CNCCCCO)cc2)CC1
InChIInChI=1S/C29H40N2O2/c1-2-31(29(33)12-8-11-24-9-4-3-5-10-24)28-19-17-27(18-20-28)26-15-13-25(14-16-26)23-30-21-6-7-22-32/h3-5,8-11,13-16,27-28,30,32H,2,6-7,12,17-23H2,1H3
InChIKeyHBRRGWCRRMEUIS-UHFFFAOYSA-N
XLogP5.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
CID 19381449
N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
CID 54033723
tert-butyl 2-[[4-[4-[methyl(4-phenylbut-3-enoyl)amino]cyclohexyl]phenyl]methylamino]acetate
CID 56977204
N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N-methyloctadecanamide
CID 19381478
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
4-[(4-cyclopropylphenyl)methylamino]butanoic acid
CID 79979436
4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
CID 19381392
N,N-diethyl-4-phenylbut-3-enamide
CID 71333088
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
N-[(4-cyclopropylphenyl)methyl]-7-methyloctan-1-amine
CID 79978978
4-[(4-phenylcyclohexyl)amino]butan-1-ol
CID 106841006
N-cyclopropyl-N-ethyl-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95338399

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
The IUPAC name of N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide (CID 67810740) is N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide.
What is the SMILES notation for N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
The canonical SMILES for N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide is CCN(C(=O)CC=Cc1ccccc1)C1CCC(c2ccc(CNCCCCO)cc2)CC1.
What is the InChIKey of N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
The InChIKey is HBRRGWCRRMEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-2-31(29(33)12-8-11-24-9-4-3-5-10-24)28-19-17-27(18-20-28)26-15-13-25(14-16-26)23-30-21-6-7-22-32/h3-5,8-11,13-16,27-28,30,32H,2,6-7,12,17-23H2,1H3.
What are the key properties of N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide?
N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide has a molecular weight of 448.65 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide is sourced from PubChem (CID 67810740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).