2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide

C18H18ClNO3 — CID 113197712

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO3/c1-18(2,13-5-8-15-16(9-13)23-11-22-15)17(21)20-10-12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyHBLVXTWVTFIANO-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.66
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide (PubChem CID 113197712) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
PubChem CID113197712
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO3/c1-18(2,13-5-8-15-16(9-13)23-11-22-15)17(21)20-10-12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyHBLVXTWVTFIANO-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[(4-chlorophenyl)methyl]urea
CID 95982924
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 113197919
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52795053
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
2-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-2-methylpropanamide
CID 113197795
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(ethylamino)ethyl]-2-methylpropanamide
CID 119504951

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide (CID 113197712) is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide is CC(C)(C(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide?
The InChIKey is HBLVXTWVTFIANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-18(2,13-5-8-15-16(9-13)23-11-22-15)17(21)20-10-12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide?
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide has a molecular weight of 331.80 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 113197712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).