2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide

C18H19ClN2O5 — CID 4714600

IUPAC2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H19ClN2O5/c1-23-16-6-12(4-13(19)18(16)24-9-17(20)22)8-21-7-11-2-3-14-15(5-11)26-10-25-14/h2-6,21H,7-10H2,1H3,(H2,20,22)
InChIKeyIKWXWOBMRKXLLD-UHFFFAOYSA-N
MW378.81 g/mol
LogP2.23
Rot. Bonds8

About 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide

2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide (PubChem CID 4714600) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
PubChem CID4714600
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H19ClN2O5/c1-23-16-6-12(4-13(19)18(16)24-9-17(20)22)8-21-7-11-2-3-14-15(5-11)26-10-25-14/h2-6,21H,7-10H2,1H3,(H2,20,22)
InChIKeyIKWXWOBMRKXLLD-UHFFFAOYSA-N
XLogP2.23
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
CID 6458347
2-[4-[(benzylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4721633
2-[2-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 4716345
2-[2-chloro-4-[(cyclobutylmethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 43298481
2-[2-chloro-6-methoxy-4-[[(1-methylcyclopropyl)methylamino]methyl]phenoxy]acetamide
CID 103724240
2-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylamino]-N-methylacetamide
CID 43214903
2-[2-chloro-4-[(2,2-difluoroethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 115405747
2-[4-[(but-2-ynylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 115866328
2-[2-chloro-4-[[3-(dimethylamino)propylamino]methyl]-6-methoxyphenoxy]acetamide;dihydrochloride
CID 17293104
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
2-[2-chloro-6-methoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 6462700

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide (CID 4714600) is 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide is COc1cc(CNCc2ccc3c(c2)OCO3)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
The InChIKey is IKWXWOBMRKXLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-23-16-6-12(4-13(19)18(16)24-9-17(20)22)8-21-7-11-2-3-14-15(5-11)26-10-25-14/h2-6,21H,7-10H2,1H3,(H2,20,22).
What are the key properties of 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide?
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide has a molecular weight of 378.81 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 4714600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).