N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide

C19H19Cl2NO4 — CID 55372070

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-22(11-13-4-6-17-18(9-13)26-12-25-17)19(23)3-2-8-24-16-7-5-14(20)10-15(16)21/h4-7,9-10H,2-3,8,11-12H2,1H3
InChIKeySWBNXSMPSWGSGV-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.54
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide (PubChem CID 55372070) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide
PubChem CID55372070
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-22(11-13-4-6-17-18(9-13)26-12-25-17)19(23)3-2-8-24-16-7-5-14(20)10-15(16)21/h4-7,9-10H,2-3,8,11-12H2,1H3
InChIKeySWBNXSMPSWGSGV-UHFFFAOYSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate
CID 52576373
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichloro-N-methylbenzamide
CID 51190259
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide
CID 55543951
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-fluorophenoxy)-N-methylacetamide
CID 18116197
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 30509898
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide (CID 55372070) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide is CN(Cc1ccc2c(c1)OCO2)C(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide?
The InChIKey is SWBNXSMPSWGSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-22(11-13-4-6-17-18(9-13)26-12-25-17)19(23)3-2-8-24-16-7-5-14(20)10-15(16)21/h4-7,9-10H,2-3,8,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide has a molecular weight of 396.27 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide is sourced from PubChem (CID 55372070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).