[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone

C22H24N2O2 — CID 102506692

IUPAC[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
SMILESCC1N(C(=O)c2ccccc2)[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-16-23(21(25)17-10-4-2-5-11-17)19-14-8-9-15-20(19)24(16)22(26)18-12-6-3-7-13-18/h2-7,10-13,16,19-20H,8-9,14-15H2,1H3/t19-,20-/m0/s1
InChIKeyVLJVOPOONDHEFP-PMACEKPBSA-N
MW348.45 g/mol
LogP3.94
Rot. Bonds2

About [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone

[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone (PubChem CID 102506692) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
PubChem CID102506692
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
SMILESCC1N(C(=O)c2ccccc2)[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-16-23(21(25)17-10-4-2-5-11-17)19-14-8-9-15-20(19)24(16)22(26)18-12-6-3-7-13-18/h2-7,10-13,16,19-20H,8-9,14-15H2,1H3/t19-,20-/m0/s1
InChIKeyVLJVOPOONDHEFP-PMACEKPBSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 12599630
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
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CID 101084021
benzoic acid;methylcyclopentane
CID 68907828
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050
[(1S,17S,19R,24R)-25-benzoyl-9-(diethylamino)-8,10-dioxa-18,25-diaza-9-phosphapentacyclo[15.8.0.02,7.011,16.019,24]pentacosa-2,4,6,11,13,15-hexaen-18-yl]-phenylmethanone
CID 102251061
[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
(3-methyl-2,6-diphenylpiperidin-1-yl)-phenylmethanone
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7-azabicyclo[4.1.0]heptan-7-yl-(4-nitrosophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone?
The IUPAC name of [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone (CID 102506692) is [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone is CC1N(C(=O)c2ccccc2)[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1.
What is the InChIKey of [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone?
The InChIKey is VLJVOPOONDHEFP-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-23(21(25)17-10-4-2-5-11-17)19-14-8-9-15-20(19)24(16)22(26)18-12-6-3-7-13-18/h2-7,10-13,16,19-20H,8-9,14-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone?
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone has a molecular weight of 348.45 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 102506692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).