7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C17H13ClN2O3 — CID 39859557

IUPAC7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClN2O3/c1-20(9-12-4-2-11(8-19)3-5-12)17(21)13-6-14(18)16-15(7-13)22-10-23-16/h2-7H,9-10H2,1H3
InChIKeyCYHSYNPSTMQMLA-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.21
Rot. Bonds3

About 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 39859557) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID39859557
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C17H13ClN2O3/c1-20(9-12-4-2-11(8-19)3-5-12)17(21)13-6-14(18)16-15(7-13)22-10-23-16/h2-7H,9-10H2,1H3
InChIKeyCYHSYNPSTMQMLA-UHFFFAOYSA-N
XLogP3.21
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
5-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8967446
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
5-chloro-N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31791583
5-amino-2-chloro-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 61107084
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567754
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
N-[(4-cyanophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 39859854
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 39859557) is 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is CN(Cc1ccc(C#N)cc1)C(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is CYHSYNPSTMQMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-20(9-12-4-2-11(8-19)3-5-12)17(21)13-6-14(18)16-15(7-13)22-10-23-16/h2-7H,9-10H2,1H3.
What are the key properties of 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 39859557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).