1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone

C20H22N2O4 — CID 91924137

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-24-13-20(23)22-10-4-9-21(16-5-2-3-6-17(16)22)12-15-7-8-18-19(11-15)26-14-25-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3
InChIKeyQXNPNASBDQAIEN-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.81
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone (PubChem CID 91924137) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone
PubChem CID91924137
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-24-13-20(23)22-10-4-9-21(16-5-2-3-6-17(16)22)12-15-7-8-18-19(11-15)26-14-25-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3
InChIKeyQXNPNASBDQAIEN-UHFFFAOYSA-N
XLogP2.81
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1-[9-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133068606
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 51842263
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate
CID 126811854
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
CID 110068252

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone (CID 91924137) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone is COCC(=O)N1CCCN(Cc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone?
The InChIKey is QXNPNASBDQAIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-24-13-20(23)22-10-4-9-21(16-5-2-3-6-17(16)22)12-15-7-8-18-19(11-15)26-14-25-18/h2-3,5-8,11H,4,9-10,12-14H2,1H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone?
1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone has a molecular weight of 354.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 91924137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).