(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide

C21H26N2O3 — CID 8747887

IUPAC(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)N(C)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-13-8-14(2)20(15(3)9-13)22-21(24)16(4)23(5)11-17-6-7-18-19(10-17)26-12-25-18/h6-10,16H,11-12H2,1-5H3,(H,22,24)/t16-/m0/s1
InChIKeyFYCGMOWZXIDSSR-INIZCTEOSA-N
MW354.45 g/mol
LogP3.80
Rot. Bonds5

About (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 8747887) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID8747887
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)N(C)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H26N2O3/c1-13-8-14(2)20(15(3)9-13)22-21(24)16(4)23(5)11-17-6-7-18-19(10-17)26-12-25-18/h6-10,16H,11-12H2,1-5H3,(H,22,24)/t16-/m0/s1
InChIKeyFYCGMOWZXIDSSR-INIZCTEOSA-N
XLogP3.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 26374871
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
CID 8746326
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 51244258
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dichlorophenyl)propanamide
CID 40797726
2-[[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 17412017
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9432531
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113163284
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 8747232
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8746938
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide (CID 8747887) is (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)[C@H](C)N(C)Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is FYCGMOWZXIDSSR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-8-14(2)20(15(3)9-13)22-21(24)16(4)23(5)11-17-6-7-18-19(10-17)26-12-25-18/h6-10,16H,11-12H2,1-5H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 354.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 8747887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).