3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol

C20H19N3O — CID 77083335

IUPAC3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C20H19N3O/c24-11-3-4-15-7-9-16(10-8-15)12-23-13-17(14-23)20-21-18-5-1-2-6-19(18)22-20/h1-2,5-10,17,24H,11-14H2,(H,21,22)
InChIKeyOBGZPOKYDMPNBU-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.51
Rot. Bonds3

About 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 77083335) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
PubChem CID77083335
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN2CC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C20H19N3O/c24-11-3-4-15-7-9-16(10-8-15)12-23-13-17(14-23)20-21-18-5-1-2-6-19(18)22-20/h1-2,5-10,17,24H,11-14H2,(H,21,22)
InChIKeyOBGZPOKYDMPNBU-UHFFFAOYSA-N
XLogP2.51
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(4-phenylphenyl)methyl]azetidin-3-yl]-1H-benzimidazole
CID 166392326
4-[[3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75131931
2-[1-(2-methylpropyl)azetidin-3-yl]-1H-benzimidazole
CID 66763355
2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole
CID 148699034
2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066
2-[(3S)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole
CID 51137111
2-[1-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]-1H-benzimidazole
CID 77091645
2-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802957
2-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 135290527
(1S)-2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-1-phenylethanol
CID 124756300
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline
CID 51049790
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol (CID 77083335) is 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(CN2CC(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is OBGZPOKYDMPNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c24-11-3-4-15-7-9-16(10-8-15)12-23-13-17(14-23)20-21-18-5-1-2-6-19(18)22-20/h1-2,5-10,17,24H,11-14H2,(H,21,22).
What are the key properties of 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 317.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 77083335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).