2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide

C24H18ClN3O3 — CID 3941194

IUPAC2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=Cc1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18ClN3O3/c25-18-6-2-1-5-16(18)12-17(23-27-19-7-3-4-8-20(19)28-23)24(29)26-13-15-9-10-21-22(11-15)31-14-30-21/h1-12H,13-14H2,(H,26,29)(H,27,28)
InChIKeyBSUVKTBOBAHQSX-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.80
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide

2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 3941194) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
PubChem CID3941194
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=Cc1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H18ClN3O3/c25-18-6-2-1-5-16(18)12-17(23-27-19-7-3-4-8-20(19)28-23)24(29)26-13-15-9-10-21-22(11-15)31-14-30-21/h1-12H,13-14H2,(H,26,29)(H,27,28)
InChIKeyBSUVKTBOBAHQSX-UHFFFAOYSA-N
XLogP4.80
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
CID 3377013
4-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 38202881
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 74246041
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 25347930
(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 135734024
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 5425994
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507243
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
CID 8896575
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-chloro-2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18847173

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide (CID 3941194) is 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide is O=C(NCc1ccc2c(c1)OCO2)C(=Cc1ccccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is BSUVKTBOBAHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c25-18-6-2-1-5-16(18)12-17(23-27-19-7-3-4-8-20(19)28-23)24(29)26-13-15-9-10-21-22(11-15)31-14-30-21/h1-12H,13-14H2,(H,26,29)(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide?
2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 431.88 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 3941194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).