2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide

C19H17ClN2O3 — CID 39861213

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O3/c1-22(12-14-4-2-13(11-21)3-5-14)18(23)10-15-8-16(20)19-17(9-15)24-6-7-25-19/h2-5,8-9H,6-7,10,12H2,1H3
InChIKeyYUPGIGODFIDCIF-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.18
Rot. Bonds4

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide (PubChem CID 39861213) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
PubChem CID39861213
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O3/c1-22(12-14-4-2-13(11-21)3-5-14)18(23)10-15-8-16(20)19-17(9-15)24-6-7-25-19/h2-5,8-9H,6-7,10,12H2,1H3
InChIKeyYUPGIGODFIDCIF-UHFFFAOYSA-N
XLogP3.18
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17443282
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39859557
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 39858894
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-cyanophenyl)-N-propan-2-ylacetamide
CID 60615348
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 31947654
2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55739513
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide
CID 51095530
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(prop-2-enyl)acetamide
CID 134031517
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 38012081
N-[(4-cyanophenyl)methyl]-3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 39862065
N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
CID 119658902
5-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8967446

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide (CID 39861213) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(C#N)cc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide?
The InChIKey is YUPGIGODFIDCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-22(12-14-4-2-13(11-21)3-5-14)18(23)10-15-8-16(20)19-17(9-15)24-6-7-25-19/h2-5,8-9H,6-7,10,12H2,1H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide has a molecular weight of 356.81 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 39861213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).