(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide

C20H22N2O4 — CID 8746326

IUPAC(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-13(20(24)21-17-7-5-16(6-8-17)14(2)23)22(3)11-15-4-9-18-19(10-15)26-12-25-18/h4-10,13H,11-12H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyBXXOAWNIOVMRDA-CYBMUJFWSA-N
MW354.41 g/mol
LogP3.08
Rot. Bonds6

About (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide

(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide (PubChem CID 8746326) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
PubChem CID8746326
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O4/c1-13(20(24)21-17-7-5-16(6-8-17)14(2)23)22(3)11-15-4-9-18-19(10-15)26-12-25-18/h4-10,13H,11-12H2,1-3H3,(H,21,24)/t13-/m1/s1
InChIKeyBXXOAWNIOVMRDA-CYBMUJFWSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 9357083
(2S)-N-(4-chlorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanamide
CID 9357109
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2R)-N-(4-acetylphenyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517311
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
N-(4-acetylphenyl)-2-[(4-chlorophenyl)methyl-methylamino]propanamide
CID 42911459
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 8747887
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 8747232
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 51244258
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid
CID 17401843

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide?
The IUPAC name of (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide (CID 8746326) is (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide.
What is the SMILES notation for (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide?
The canonical SMILES for (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide is CC(=O)c1ccc(NC(=O)[C@@H](C)N(C)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide?
The InChIKey is BXXOAWNIOVMRDA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(20(24)21-17-7-5-16(6-8-17)14(2)23)22(3)11-15-4-9-18-19(10-15)26-12-25-18/h4-10,13H,11-12H2,1-3H3,(H,21,24)/t13-/m1/s1.
What are the key properties of (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide?
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide has a molecular weight of 354.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide is sourced from PubChem (CID 8746326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).