N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C20H19N3O4 — CID 78802016

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2nc3ccccc3[nH]2)cc2c1OCCO2
InChIInChI=1S/C20H19N3O4/c1-25-16-10-13(11-17-20(16)27-9-8-26-17)6-7-19(24)21-12-18-22-14-4-2-3-5-15(14)23-18/h2-7,10-11H,8-9,12H2,1H3,(H,21,24)(H,22,23)
InChIKeySUXMWWCFDZRXBN-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.67
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 78802016) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID78802016
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2nc3ccccc3[nH]2)cc2c1OCCO2
InChIInChI=1S/C20H19N3O4/c1-25-16-10-13(11-17-20(16)27-9-8-26-17)6-7-19(24)21-12-18-22-14-4-2-3-5-15(14)23-18/h2-7,10-11H,8-9,12H2,1H3,(H,21,24)(H,22,23)
InChIKeySUXMWWCFDZRXBN-UHFFFAOYSA-N
XLogP2.67
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 78769846
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33312057
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1083517
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51189616
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78811558
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55745015
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
N-(1H-benzimidazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 51143940
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78910043
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 78802016) is N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is COc1cc(C=CC(=O)NCc2nc3ccccc3[nH]2)cc2c1OCCO2.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is SUXMWWCFDZRXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-25-16-10-13(11-17-20(16)27-9-8-26-17)6-7-19(24)21-12-18-22-14-4-2-3-5-15(14)23-18/h2-7,10-11H,8-9,12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 78802016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).