2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile

C27H24N4O2 — CID 60604668

IUPAC2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESCc1ccc2nc(C3CCCN3C(=O)c3cccc(OCc4ccccc4C#N)c3)[nH]c2c1
InChIInChI=1S/C27H24N4O2/c1-18-11-12-23-24(14-18)30-26(29-23)25-10-5-13-31(25)27(32)19-8-4-9-22(15-19)33-17-21-7-3-2-6-20(21)16-28/h2-4,6-9,11-12,14-15,25H,5,10,13,17H2,1H3,(H,29,30)
InChIKeyNYKNPJWPKMCDJC-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.30
Rot. Bonds5

About 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile

2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile (PubChem CID 60604668) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
PubChem CID60604668
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESCc1ccc2nc(C3CCCN3C(=O)c3cccc(OCc4ccccc4C#N)c3)[nH]c2c1
InChIInChI=1S/C27H24N4O2/c1-18-11-12-23-24(14-18)30-26(29-23)25-10-5-13-31(25)27(32)19-8-4-9-22(15-19)33-17-21-7-3-2-6-20(21)16-28/h2-4,6-9,11-12,14-15,25H,5,10,13,17H2,1H3,(H,29,30)
InChIKeyNYKNPJWPKMCDJC-UHFFFAOYSA-N
XLogP5.30
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60580612
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 25389944
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
2-cyclopropyl-5-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56885278
2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide
CID 95762009
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 48997075
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 110903789
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile (CID 60604668) is 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile is Cc1ccc2nc(C3CCCN3C(=O)c3cccc(OCc4ccccc4C#N)c3)[nH]c2c1.
What is the InChIKey of 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The InChIKey is NYKNPJWPKMCDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-18-11-12-23-24(14-18)30-26(29-23)25-10-5-13-31(25)27(32)19-8-4-9-22(15-19)33-17-21-7-3-2-6-20(21)16-28/h2-4,6-9,11-12,14-15,25H,5,10,13,17H2,1H3,(H,29,30).
What are the key properties of 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60604668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).