N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide

C25H31NO4 — CID 5363185

IUPACN-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide
SMILESC/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)C(O)CC1OC1(C)C
InChIInChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+
InChIKeyQQKKFVXSQXUHPI-NBVRZTHBSA-N
MW409.53 g/mol
LogP3.91
Rot. Bonds10

About N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide

N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide (PubChem CID 5363185) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide
PubChem CID5363185
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC NameN-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide
SMILESC/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)C(O)CC1OC1(C)C
InChIInChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+
InChIKeyQQKKFVXSQXUHPI-NBVRZTHBSA-N
XLogP3.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tembamide
CID 177583
N-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 746156
N-(4-methoxyphenethyl)benzamide
CID 3083797
N-(3-Hydroxycarbamoyl-1-hydroxymethyl-butyl)-4-phenoxy-benzamide
CID 9885136
4-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 2222949
N-[2-(4-methoxyphenoxy)ethyl]-4-methylbenzamide
CID 2222974
2-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 2225978
4-tert-butyl-N-(2-phenoxyethyl)benzamide
CID 2244662
4-methoxy-N-(3-phenylpropyl)benzamide
CID 1744311
N-(2-phenoxyethyl)benzamide
CID 1811246
N-(4-methoxybenzyl)-3-methylbenzamide
CID 710446
Dihydroxyacidissiminol
CID 101676196

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide?
The IUPAC name of N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide (CID 5363185) is N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide?
The canonical SMILES for N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide is C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)C(O)CC1OC1(C)C.
What is the InChIKey of N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide?
The InChIKey is QQKKFVXSQXUHPI-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+.
What are the key properties of N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide?
N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide is sourced from PubChem (CID 5363185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).