2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole

C15H17N3 — CID 148699034

IUPAC2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole
SMILESC#CCCCN1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C15H17N3/c1-2-3-6-9-18-10-12(11-18)15-16-13-7-4-5-8-14(13)17-15/h1,4-5,7-8,12H,3,6,9-11H2,(H,16,17)
InChIKeyNUZOJCKYDKIRGS-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.38
Rot. Bonds4

About 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole

2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole (PubChem CID 148699034) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole
PubChem CID148699034
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole
SMILESC#CCCCN1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C15H17N3/c1-2-3-6-9-18-10-12(11-18)15-16-13-7-4-5-8-14(13)17-15/h1,4-5,7-8,12H,3,6,9-11H2,(H,16,17)
InChIKeyNUZOJCKYDKIRGS-UHFFFAOYSA-N
XLogP2.38
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066
2-[1-(2-methylpropyl)azetidin-3-yl]-1H-benzimidazole
CID 66763355
2-(1-butylpiperidin-4-yl)-1H-benzimidazole
CID 150629700
3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-ol
CID 111112410
2-[1-[(4-phenylphenyl)methyl]azetidin-3-yl]-1H-benzimidazole
CID 166392326
(1S)-2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-1-phenylethanol
CID 124756300
3-[4-[[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 77083335
2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole
CID 90505852
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)ethanone
CID 90648113
(4S)-4-(1H-benzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 40500171
2-[1-[(3-chloro-4-pyridinyl)methyl]azetidin-3-yl]-1H-benzimidazole
CID 77091645
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704

Frequently Asked Questions

What is the IUPAC name of 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole?
The IUPAC name of 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole (CID 148699034) is 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole?
The canonical SMILES for 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole is C#CCCCN1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole?
The InChIKey is NUZOJCKYDKIRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-2-3-6-9-18-10-12(11-18)15-16-13-7-4-5-8-14(13)17-15/h1,4-5,7-8,12H,3,6,9-11H2,(H,16,17).
What are the key properties of 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole?
2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole has a molecular weight of 239.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pent-4-ynylazetidin-3-yl)-1H-benzimidazole is sourced from PubChem (CID 148699034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).