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

C18H18ClNO3 — CID 51276747

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO3/c1-20(11-14-4-2-3-5-15(14)19)18(21)9-7-13-6-8-16-17(10-13)23-12-22-16/h2-6,8,10H,7,9,11-12H2,1H3
InChIKeyMKZMLTYGICKFMH-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.66
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide (PubChem CID 51276747) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
PubChem CID51276747
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO3/c1-20(11-14-4-2-3-5-15(14)19)18(21)9-7-13-6-8-16-17(10-13)23-12-22-16/h2-6,8,10H,7,9,11-12H2,1H3
InChIKeyMKZMLTYGICKFMH-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
3-(4-aminophenyl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 61117836
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpropanamide;hydrochloride
CID 120608250
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100699628
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 30509898
N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535764
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100615348
N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-2-chlorobenzamide
CID 30510147
2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
CID 132618334
N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
CID 132719282
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27863741
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100515868

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide (CID 51276747) is 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide is CN(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
The InChIKey is MKZMLTYGICKFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-20(11-14-4-2-3-5-15(14)19)18(21)9-7-13-6-8-16-17(10-13)23-12-22-16/h2-6,8,10H,7,9,11-12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide has a molecular weight of 331.80 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 51276747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).