4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride

C18H20Cl2N2O4 — CID 119756204

IUPAC4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCc1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C18H19ClN2O4.ClH/c1-23-16-9-14(20)13(19)8-12(16)18(22)21-10-11-3-4-15-17(7-11)25-6-2-5-24-15;/h3-4,7-9H,2,5-6,10,20H2,1H3,(H,21,22);1H
InChIKeyVCAFVLLGKXXALT-UHFFFAOYSA-N
MW399.27 g/mol
LogP3.44
Rot. Bonds4

About 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride

4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride (PubChem CID 119756204) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride
PubChem CID119756204
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCc1ccc2c(c1)OCCCO2.Cl
InChIInChI=1S/C18H19ClN2O4.ClH/c1-23-16-9-14(20)13(19)8-12(16)18(22)21-10-11-3-4-15-17(7-11)25-6-2-5-24-15;/h3-4,7-9H,2,5-6,10,20H2,1H3,(H,21,22);1H
InChIKeyVCAFVLLGKXXALT-UHFFFAOYSA-N
XLogP3.44
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride
CID 119847474
4-amino-5-chloro-2-methoxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119730378
4-amino-5-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxybenzamide
CID 3078817
4-amino-5-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-methoxybenzamide
CID 119762210
4-amino-5-chloro-2-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide;dihydrochloride
CID 119834795
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
4-amino-5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methoxybenzamide
CID 119835495
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methoxybenzamide
CID 110787875
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride?
The IUPAC name of 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride (CID 119756204) is 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NCc1ccc2c(c1)OCCCO2.Cl.
What is the InChIKey of 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride?
The InChIKey is VCAFVLLGKXXALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4.ClH/c1-23-16-9-14(20)13(19)8-12(16)18(22)21-10-11-3-4-15-17(7-11)25-6-2-5-24-15;/h3-4,7-9H,2,5-6,10,20H2,1H3,(H,21,22);1H.
What are the key properties of 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride?
4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride has a molecular weight of 399.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride is sourced from PubChem (CID 119756204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).