2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile

C14H16N4O — CID 154754175

IUPAC2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile
SMILESCn1c(CN2CC(O)(CC#N)C2)nc2ccccc21
InChIInChI=1S/C14H16N4O/c1-17-12-5-3-2-4-11(12)16-13(17)8-18-9-14(19,10-18)6-7-15/h2-5,19H,6,8-10H2,1H3
InChIKeyBTGJTESAZHEVHT-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.03
Rot. Bonds3

About 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile

2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile (PubChem CID 154754175) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile
PubChem CID154754175
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile
SMILESCn1c(CN2CC(O)(CC#N)C2)nc2ccccc21
InChIInChI=1S/C14H16N4O/c1-17-12-5-3-2-4-11(12)16-13(17)8-18-9-14(19,10-18)6-7-15/h2-5,19H,6,8-10H2,1H3
InChIKeyBTGJTESAZHEVHT-UHFFFAOYSA-N
XLogP1.03
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 129485616
1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
CID 128978600
2-[(1-methylbenzimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 56717836
[(3S)-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 42197449
2-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-1-methylbenzimidazole
CID 120908401
3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile
CID 3160820
3-methoxy-1-[(1-methylbenzimidazol-2-yl)methyl]cyclobutan-1-ol
CID 106823868
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
CID 171780051

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile (CID 154754175) is 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile is Cn1c(CN2CC(O)(CC#N)C2)nc2ccccc21.
What is the InChIKey of 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile?
The InChIKey is BTGJTESAZHEVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-17-12-5-3-2-4-11(12)16-13(17)8-18-9-14(19,10-18)6-7-15/h2-5,19H,6,8-10H2,1H3.
What are the key properties of 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile?
2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-[(1-methylbenzimidazol-2-yl)methyl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 154754175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).