3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide

C21H21N3O3 — CID 55520927

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3/c1-15-23-17-5-2-3-6-18(17)24(15)12-4-11-22-21(25)10-8-16-7-9-19-20(13-16)27-14-26-19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,22,25)
InChIKeyYBNPHPOVPGZMBJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.29
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide (PubChem CID 55520927) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
PubChem CID55520927
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
SMILESCc1nc2ccccc2n1CCCNC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3/c1-15-23-17-5-2-3-6-18(17)24(15)12-4-11-22-21(25)10-8-16-7-9-19-20(13-16)27-14-26-19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,22,25)
InChIKeyYBNPHPOVPGZMBJ-UHFFFAOYSA-N
XLogP3.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 78779154
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 31266525
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enamide
CID 71881679
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 78779159
(E)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26443980
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26443945
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide (CID 55520927) is 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide is Cc1nc2ccccc2n1CCCNC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The InChIKey is YBNPHPOVPGZMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-23-17-5-2-3-6-18(17)24(15)12-4-11-22-21(25)10-8-16-7-9-19-20(13-16)27-14-26-19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,22,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 55520927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).