N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C19H20ClNO4 — CID 71897841

IUPACN-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N(CCO)Cc1ccccc1
InChIInChI=1S/C19H20ClNO4/c20-16-11-15(12-17-18(16)25-10-4-9-24-17)19(23)21(7-8-22)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,22H,4,7-10,13H2
InChIKeyZGWBBLQTKFKCFM-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.14
Rot. Bonds5

About N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 71897841) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID71897841
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC NameN-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(c1cc(Cl)c2c(c1)OCCCO2)N(CCO)Cc1ccccc1
InChIInChI=1S/C19H20ClNO4/c20-16-11-15(12-17-18(16)25-10-4-9-24-17)19(23)21(7-8-22)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,22H,4,7-10,13H2
InChIKeyZGWBBLQTKFKCFM-UHFFFAOYSA-N
XLogP3.14
TPSA59.00 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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-6-chloro-N-(2-hydroxyethyl)-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

N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 55135563
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31793975
N-benzyl-3-bromo-4-chloro-N-(2-hydroxyethyl)benzamide
CID 103844027
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
N-benzyl-2-chloro-N-(2-hydroxyethyl)-6-(methylamino)pyridine-4-carboxamide
CID 110910720
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 71897841) is N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(c1cc(Cl)c2c(c1)OCCCO2)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is ZGWBBLQTKFKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c20-16-11-15(12-17-18(16)25-10-4-9-24-17)19(23)21(7-8-22)13-14-5-2-1-3-6-14/h1-3,5-6,11-12,22H,4,7-10,13H2.
What are the key properties of N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 71897841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).