(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide

C21H26N2O3 — CID 8517560

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
SMILESCC(C)c1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)17-7-5-16(6-8-17)12-23(4)15(3)21(24)22-18-9-10-19-20(11-18)26-13-25-19/h5-11,14-15H,12-13H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyOLOPUSYQKATAAC-HNNXBMFYSA-N
MW354.45 g/mol
LogP4.00
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide (PubChem CID 8517560) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
PubChem CID8517560
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
SMILESCC(C)c1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)17-7-5-16(6-8-17)12-23(4)15(3)21(24)22-18-9-10-19-20(11-18)26-13-25-19/h5-11,14-15H,12-13H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyOLOPUSYQKATAAC-HNNXBMFYSA-N
XLogP4.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 9357083
2-[(4-chlorophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46561693
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371
(2R)-N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanamide
CID 8746326
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 9357555
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
(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-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide (CID 8517560) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide is CC(C)c1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
The InChIKey is OLOPUSYQKATAAC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)17-7-5-16(6-8-17)12-23(4)15(3)21(24)22-18-9-10-19-20(11-18)26-13-25-19/h5-11,14-15H,12-13H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide has a molecular weight of 354.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 8517560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).