6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C19H20ClNO5 — CID 55416510

IUPAC6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H20ClNO5/c1-23-14-3-5-15(6-4-14)24-10-7-21-19(22)13-11-16(20)18-17(12-13)25-8-2-9-26-18/h3-6,11-12H,2,7-10H2,1H3,(H,21,22)
InChIKeyZJERWIGJBUOWLY-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.32
Rot. Bonds6

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

6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55416510) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55416510
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(OCCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H20ClNO5/c1-23-14-3-5-15(6-4-14)24-10-7-21-19(22)13-11-16(20)18-17(12-13)25-8-2-9-26-18/h3-6,11-12H,2,7-10H2,1H3,(H,21,22)
InChIKeyZJERWIGJBUOWLY-UHFFFAOYSA-N
XLogP3.32
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
6-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55406860
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 27713540
N-[2-(4-tert-butylphenoxy)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548392
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
6-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192774
6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 26977321

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55416510) is 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1ccc(OCCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is ZJERWIGJBUOWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-23-14-3-5-15(6-4-14)24-10-7-21-19(22)13-11-16(20)18-17(12-13)25-8-2-9-26-18/h3-6,11-12H,2,7-10H2,1H3,(H,21,22).
What are the key properties of 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 377.82 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55416510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).