N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

C16H14ClNO4 — CID 110793489

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(Cl)cc1CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO4/c1-20-13-5-3-12(17)6-11(13)8-18-16(19)10-2-4-14-15(7-10)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyKDUPHSVTDWGPOP-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.01
Rot. Bonds4

About N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110793489) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110793489
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(Cl)cc1CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14ClNO4/c1-20-13-5-3-12(17)6-11(13)8-18-16(19)10-2-4-14-15(7-10)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyKDUPHSVTDWGPOP-UHFFFAOYSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-ethyl-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793911
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[(5-chloro-2-methoxyphenyl)methyl]-4-methylsulfinylbenzamide
CID 167835973
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166
N-[(2,4-dichlorophenyl)methyl]-4-methoxy-3-prop-2-enylbenzamide
CID 21367878
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 27928656
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883151
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide (CID 110793489) is N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(Cl)cc1CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KDUPHSVTDWGPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-20-13-5-3-12(17)6-11(13)8-18-16(19)10-2-4-14-15(7-10)22-9-21-14/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 319.74 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110793489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).