(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H29N3O2 — CID 40814582

IUPAC(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)c1
InChIInChI=1S/C28H29N3O2/c1-19-8-6-10-23(16-19)33-15-14-30-26-12-5-4-11-24(26)29-28(30)22-17-27(32)31(18-22)25-13-7-9-20(2)21(25)3/h4-13,16,22H,14-15,17-18H2,1-3H3/t22-/m0/s1
InChIKeyAANZEFDZMZPASQ-QFIPXVFZSA-N
MW439.56 g/mol
LogP5.56
Rot. Bonds6

About (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40814582) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40814582
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1cccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)c1
InChIInChI=1S/C28H29N3O2/c1-19-8-6-10-23(16-19)33-15-14-30-26-12-5-4-11-24(26)29-28(30)22-17-27(32)31(18-22)25-13-7-9-20(2)21(25)3/h4-13,16,22H,14-15,17-18H2,1-3H3/t22-/m0/s1
InChIKeyAANZEFDZMZPASQ-QFIPXVFZSA-N
XLogP5.56
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 17002828
(4R)-1-(2-methoxyphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40836151
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179986
1-(4-bromophenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753955
(4R)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 35179890
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,5-dimethylphenyl)pyrrolidin-2-one
CID 17003014
(4S)-1-(2-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775493
(4R)-4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 27407277
(4R)-4-(1-butylbenzimidazol-2-yl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 7080488
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
1-(2,6-dimethylphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003176
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 17003746

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40814582) is (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1cccc(OCCn2c([C@H]3CC(=O)N(c4cccc(C)c4C)C3)nc3ccccc32)c1.
What is the InChIKey of (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is AANZEFDZMZPASQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-8-6-10-23(16-19)33-15-14-30-26-12-5-4-11-24(26)29-28(30)22-17-27(32)31(18-22)25-13-7-9-20(2)21(25)3/h4-13,16,22H,14-15,17-18H2,1-3H3/t22-/m0/s1.
What are the key properties of (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,3-dimethylphenyl)-4-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40814582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).