1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

C19H16ClN3O — CID 71961008

IUPAC1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H16ClN3O/c20-15-6-2-1-5-13(15)9-10-18(24)23-11-14(12-23)19-21-16-7-3-4-8-17(16)22-19/h1-10,14H,11-12H2,(H,21,22)
InChIKeyWKQRUYXCBHFWIR-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.86
Rot. Bonds3

About 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 71961008) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
PubChem CID71961008
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Cl)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C19H16ClN3O/c20-15-6-2-1-5-13(15)9-10-18(24)23-11-14(12-23)19-21-16-7-3-4-8-17(16)22-19/h1-10,14H,11-12H2,(H,21,22)
InChIKeyWKQRUYXCBHFWIR-UHFFFAOYSA-N
XLogP3.86
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704
(E)-1-(1H-benzimidazol-2-yl)-3-(2-chlorophenyl)prop-2-en-1-one
CID 6167552
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-chloro-1,3-dimethylpyrazol-5-yl)methanone
CID 119061831
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(3-hydroxyphenyl)methanone
CID 155947898
(E)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 35348217
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone
CID 90505707
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686
3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24618323
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 46509164

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 71961008) is 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1Cl)N1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is WKQRUYXCBHFWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c20-15-6-2-1-5-13(15)9-10-18(24)23-11-14(12-23)19-21-16-7-3-4-8-17(16)22-19/h1-10,14H,11-12H2,(H,21,22).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 337.81 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 71961008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).