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

C21H22ClNO5 — CID 144504191

IUPAC7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESC=C(CCN(C)C(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-13(14-5-6-17(25-3)18(10-14)26-4)7-8-23(2)21(24)15-9-16(22)20-19(11-15)27-12-28-20/h5-6,9-11H,1,7-8,12H2,2-4H3
InChIKeyUNIZHTBQRLBLRO-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.26
Rot. Bonds7

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

7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 144504191) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID144504191
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESC=C(CCN(C)C(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22ClNO5/c1-13(14-5-6-17(25-3)18(10-14)26-4)7-8-23(2)21(24)15-9-16(22)20-19(11-15)27-12-28-20/h5-6,9-11H,1,7-8,12H2,2-4H3
InChIKeyUNIZHTBQRLBLRO-UHFFFAOYSA-N
XLogP4.26
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
7-chloro-N-(3-hydroxybutyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 115673508
7-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8967170
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
N-(3-amino-2,2-dimethylpropyl)-7-chloro-N-methyl-1,3-benzodioxole-5-carboxamide
CID 119656709
N-(5-chloropentyl)-3,4-dimethoxy-N-methylbenzamide
CID 107205814
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567777
7-chloro-N-[(4-cyanophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39859557
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
7-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 9482481
(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185182

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 144504191) is 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide is C=C(CCN(C)C(=O)c1cc(Cl)c2c(c1)OCO2)c1ccc(OC)c(OC)c1.
What is the InChIKey of 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is UNIZHTBQRLBLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-13(14-5-6-17(25-3)18(10-14)26-4)7-8-23(2)21(24)15-9-16(22)20-19(11-15)27-12-28-20/h5-6,9-11H,1,7-8,12H2,2-4H3.
What are the key properties of 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 403.86 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-(3,4-dimethoxyphenyl)but-3-enyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 144504191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).