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

C19H20ClNO4 — CID 29206385

IUPAC6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H20ClNO4/c1-23-15-5-3-13(4-6-15)7-8-21-19(22)14-11-16(20)18-17(12-14)24-9-2-10-25-18/h3-6,11-12H,2,7-10H2,1H3,(H,21,22)
InChIKeyFOWNWVUUMJJKCP-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.48
Rot. Bonds5

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

6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 29206385) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID29206385
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H20ClNO4/c1-23-15-5-3-13(4-6-15)7-8-21-19(22)14-11-16(20)18-17(12-14)24-9-2-10-25-18/h3-6,11-12H,2,7-10H2,1H3,(H,21,22)
InChIKeyFOWNWVUUMJJKCP-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55416510
5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27540023
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
6-chloro-N-[2-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 31738386
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
6-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 26977321
N-[2-(4-butoxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55752152
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 29206385) is 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is COc1ccc(CCNC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is FOWNWVUUMJJKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-23-15-5-3-13(4-6-15)7-8-21-19(22)14-11-16(20)18-17(12-14)24-9-2-10-25-18/h3-6,11-12H,2,7-10H2,1H3,(H,21,22).
What are the key properties of 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 3.48, 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-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 29206385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).