(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide

C22H23N3O3 — CID 78779154

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
SMILESCc1nc2ccccc2n1CCCNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-16-24-18-5-2-3-6-19(18)25(16)12-4-11-23-22(26)10-8-17-7-9-20-21(15-17)28-14-13-27-20/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,26)/b10-8+
InChIKeyNDRDWXSBEROBOZ-CSKARUKUSA-N
MW377.44 g/mol
LogP3.34
Rot. Bonds6

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide (PubChem CID 78779154) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
PubChem CID78779154
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
SMILESCc1nc2ccccc2n1CCCNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O3/c1-16-24-18-5-2-3-6-19(18)25(16)12-4-11-23-22(26)10-8-17-7-9-20-21(15-17)28-14-13-27-20/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,26)/b10-8+
InChIKeyNDRDWXSBEROBOZ-CSKARUKUSA-N
XLogP3.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.34
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

3-(1,3-benzodioxol-5-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 55520927
(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
(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
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 86822381
(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-(2,3-dichlorophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26444070
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 55440681
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
CID 46519962

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide (CID 78779154) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide is Cc1nc2ccccc2n1CCCNC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
The InChIKey is NDRDWXSBEROBOZ-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16-24-18-5-2-3-6-19(18)25(16)12-4-11-23-22(26)10-8-17-7-9-20-21(15-17)28-14-13-27-20/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,26)/b10-8+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide has a molecular weight of 377.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 78779154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).