5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C20H22ClNO5 — CID 55806733

IUPAC5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C20H22ClNO5/c1-2-24-6-7-25-13-14-4-3-5-16(10-14)22-20(23)15-11-17(21)19-18(12-15)26-8-9-27-19/h3-5,10-12H,2,6-9,13H2,1H3,(H,22,23)
InChIKeyNOGIEADTXBMIRG-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.92
Rot. Bonds8

About 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55806733) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55806733
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCOCCOCc1cccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C20H22ClNO5/c1-2-24-6-7-25-13-14-4-3-5-16(10-14)22-20(23)15-11-17(21)19-18(12-15)26-8-9-27-19/h3-5,10-12H,2,6-9,13H2,1H3,(H,22,23)
InChIKeyNOGIEADTXBMIRG-UHFFFAOYSA-N
XLogP3.92
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.92
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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
CID 55806926
N-[3-(2-ethoxyethoxymethyl)phenyl]-4-methylsulfanylbenzamide
CID 78891809
5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17436108
2-(4-chlorobenzoyl)-N-[3-(2-ethoxyethoxymethyl)phenyl]benzamide
CID 55932677
5-chloro-N-(2-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30236034
1-acetyl-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 55806959
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
2-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]benzamide
CID 119944526
4-amino-5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2-methoxybenzamide;hydrochloride
CID 119722929
2-amino-N-[3-(2-ethoxyethoxymethyl)phenyl]benzamide;hydrochloride
CID 119944525
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55806733) is 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCOCCOCc1cccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is NOGIEADTXBMIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-2-24-6-7-25-13-14-4-3-5-16(10-14)22-20(23)15-11-17(21)19-18(12-15)26-8-9-27-19/h3-5,10-12H,2,6-9,13H2,1H3,(H,22,23).
What are the key properties of 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 391.85 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-ethoxyethoxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55806733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).