2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide

C29H29N3O3 — CID 1368109

IUPAC2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccccc1OC[C@H](O)Cn1c([C@@H]2CC=CCC2)nc2ccccc21
InChIInChI=1S/C29H29N3O3/c33-23(19-32-26-17-9-8-16-25(26)31-28(32)21-11-3-1-4-12-21)20-35-27-18-10-7-15-24(27)29(34)30-22-13-5-2-6-14-22/h1-3,5-10,13-18,21,23,33H,4,11-12,19-20H2,(H,30,34)/t21-,23-/m1/s1
InChIKeyIKFJTVTWHFEWTJ-FYYLOGMGSA-N
MW467.57 g/mol
LogP5.55
Rot. Bonds8

About 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide

2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide (PubChem CID 1368109) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide
PubChem CID1368109
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccccc1OC[C@H](O)Cn1c([C@@H]2CC=CCC2)nc2ccccc21
InChIInChI=1S/C29H29N3O3/c33-23(19-32-26-17-9-8-16-25(26)31-28(32)21-11-3-1-4-12-21)20-35-27-18-10-7-15-24(27)29(34)30-22-13-5-2-6-14-22/h1-3,5-10,13-18,21,23,33H,4,11-12,19-20H2,(H,30,34)/t21-,23-/m1/s1
InChIKeyIKFJTVTWHFEWTJ-FYYLOGMGSA-N
XLogP5.55
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide
CID 6984025
1-(2-bromophenoxy)-3-(2-cyclopropylbenzimidazol-1-yl)propan-2-ol
CID 156620542
1-[2-[(2S)-2-hydroxy-3-(2-propan-2-ylbenzimidazol-1-yl)propoxy]phenyl]ethanone
CID 1090516
1-[2-[(2S)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenyl]ethanone
CID 1090509
1-(2-bromophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960554
1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960561
1-(2-cyclopentylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138960308
1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960184
(2S)-1-(2-cyclohexylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501278
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
2-[3-(2H-benzotriazol-1-ium-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide chloride
CID 44658240
1-naphthalen-2-yloxy-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960604

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide?
The IUPAC name of 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide (CID 1368109) is 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide.
What is the SMILES notation for 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide?
The canonical SMILES for 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)Cn1c([C@@H]2CC=CCC2)nc2ccccc21.
What is the InChIKey of 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide?
The InChIKey is IKFJTVTWHFEWTJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-23(19-32-26-17-9-8-16-25(26)31-28(32)21-11-3-1-4-12-21)20-35-27-18-10-7-15-24(27)29(34)30-22-13-5-2-6-14-22/h1-3,5-10,13-18,21,23,33H,4,11-12,19-20H2,(H,30,34)/t21-,23-/m1/s1.
What are the key properties of 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide?
2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide has a molecular weight of 467.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[2-[(1S)-cyclohex-3-en-1-yl]benzimidazol-1-yl]-2-hydroxypropoxy]-N-phenylbenzamide is sourced from PubChem (CID 1368109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).