N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide

C18H17Cl2NO3 — CID 55833674

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
SMILESO=C(CCCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17Cl2NO3/c19-14-6-4-12(8-15(14)20)2-1-3-18(22)21-10-13-5-7-16-17(9-13)24-11-23-16/h4-9H,1-3,10-11H2,(H,21,22)
InChIKeyIMDAYLAFDMSWJY-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.36
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide (PubChem CID 55833674) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
PubChem CID55833674
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
SMILESO=C(CCCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17Cl2NO3/c19-14-6-4-12(8-15(14)20)2-1-3-18(22)21-10-13-5-7-16-17(9-13)24-11-23-16/h4-9H,1-3,10-11H2,(H,21,22)
InChIKeyIMDAYLAFDMSWJY-UHFFFAOYSA-N
XLogP4.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 3163440
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
6-amino-N-(1,3-benzodioxol-5-ylmethyl)hexanamide
CID 42764530
3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 36913411
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanamide
CID 110344538
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide
CID 36804440
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 21367254

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide (CID 55833674) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide is O=C(CCCc1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide?
The InChIKey is IMDAYLAFDMSWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c19-14-6-4-12(8-15(14)20)2-1-3-18(22)21-10-13-5-7-16-17(9-13)24-11-23-16/h4-9H,1-3,10-11H2,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide has a molecular weight of 366.24 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide is sourced from PubChem (CID 55833674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).