N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide

C21H22N4O3 — CID 71890767

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCCC(=NNC(=O)Cc1nc2ccccc2n1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O3/c1-3-15(14-8-9-18-19(12-14)28-11-10-27-18)23-24-21(26)13-20-22-16-6-4-5-7-17(16)25(20)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,26)
InChIKeyJUOLVVXNWLPJJK-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.82
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide (PubChem CID 71890767) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
PubChem CID71890767
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCCC(=NNC(=O)Cc1nc2ccccc2n1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O3/c1-3-15(14-8-9-18-19(12-14)28-11-10-27-18)23-24-21(26)13-20-22-16-6-4-5-7-17(16)25(20)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,26)
InChIKeyJUOLVVXNWLPJJK-UHFFFAOYSA-N
XLogP2.82
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 46804454
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121439
N-[(E)-1-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]ethylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 55352920
4-[(E)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 18267442
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4260575
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1-methylbenzimidazol-2-yl)methyl]hexanamide
CID 55408550
4-chloro-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]benzohydrazide
CID 3603733
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 119117561
N-[(E)-(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 97009757
N-[2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]propanamide
CID 17030299
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
CID 124848157
2-(1-methylbenzimidazol-2-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 18227477

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide (CID 71890767) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide is CCC(=NNC(=O)Cc1nc2ccccc2n1C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The InChIKey is JUOLVVXNWLPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-15(14-8-9-18-19(12-14)28-11-10-27-18)23-24-21(26)13-20-22-16-6-4-5-7-17(16)25(20)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide is sourced from PubChem (CID 71890767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).