N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide

C18H18ClNO3 — CID 4877538

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-11(2)17(12-3-5-13(19)6-4-12)18(21)20-14-7-8-15-16(9-14)23-10-22-15/h3-9,11,17H,10H2,1-2H3,(H,20,21)
InChIKeyNOVJUAYKKOIURI-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.45
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide

N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 4877538) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID4877538
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO3/c1-11(2)17(12-3-5-13(19)6-4-12)18(21)20-14-7-8-15-16(9-14)23-10-22-15/h3-9,11,17H,10H2,1-2H3,(H,20,21)
InChIKeyNOVJUAYKKOIURI-UHFFFAOYSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide (CID 4877538) is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is NOVJUAYKKOIURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-11(2)17(12-3-5-13(19)6-4-12)18(21)20-14-7-8-15-16(9-14)23-10-22-15/h3-9,11,17H,10H2,1-2H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 331.80 g/mol, XLogP of 4.45, 4 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-yl)-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 4877538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).