6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C19H20ClNO4 — CID 32603914

IUPAC6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOCc1ccccc1CNC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO4/c1-23-12-14-6-3-2-5-13(14)11-21-19(22)15-9-16(20)18-17(10-15)24-7-4-8-25-18/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,21,22)
InChIKeyZYMKAMSRTMQOLZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.58
Rot. Bonds5

About 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 32603914) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID32603914
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOCc1ccccc1CNC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO4/c1-23-12-14-6-3-2-5-13(14)11-21-19(22)15-9-16(20)18-17(10-15)24-7-4-8-25-18/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,21,22)
InChIKeyZYMKAMSRTMQOLZ-UHFFFAOYSA-N
XLogP3.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51205051
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
7-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 46455660
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
6-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27170982
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 32603914) is 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COCc1ccccc1CNC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is ZYMKAMSRTMQOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-23-12-14-6-3-2-5-13(14)11-21-19(22)15-9-16(20)18-17(10-15)24-7-4-8-25-18/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,21,22).
What are the key properties of 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 32603914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).