3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide

C20H22ClNO5 — CID 43010545

IUPAC3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide
SMILESCCOc1c(Cl)cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H22ClNO5/c1-4-25-19-15(21)10-14(11-18(19)24-3)20(23)22(2)12-13-5-6-16-17(9-13)27-8-7-26-16/h5-6,9-11H,4,7-8,12H2,1-3H3
InChIKeyZEFSAMYJABSZBN-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.79
Rot. Bonds6

About 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide (PubChem CID 43010545) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide
PubChem CID43010545
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide
SMILESCCOc1c(Cl)cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C20H22ClNO5/c1-4-25-19-15(21)10-14(11-18(19)24-3)20(23)22(2)12-13-5-6-16-17(9-13)27-8-7-26-16/h5-6,9-11H,4,7-8,12H2,1-3H3
InChIKeyZEFSAMYJABSZBN-UHFFFAOYSA-N
XLogP3.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-ethoxy-5-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 26619232
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide
CID 34763497
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 55344331
3-chloro-N-[(4-ethylphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 34889742
3-chloro-N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 112790252
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 17447067
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43010546
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 8001354
3-chloro-5-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-propoxybenzamide
CID 26972977
3-chloro-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 112792591
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34865342
3-chloro-4,5-dimethoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18110375

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide (CID 43010545) is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide is CCOc1c(Cl)cc(C(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide?
The InChIKey is ZEFSAMYJABSZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-4-25-19-15(21)10-14(11-18(19)24-3)20(23)22(2)12-13-5-6-16-17(9-13)27-8-7-26-16/h5-6,9-11H,4,7-8,12H2,1-3H3.
What are the key properties of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide?
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide has a molecular weight of 391.85 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 43010545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).