[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

C22H29NO4 — CID 46007143

IUPAC[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1cccc(OC)c1
InChIInChI=1S/C22H29NO4/c1-3-8-22(25)27-17-20(24)16-23(14-18-9-5-4-6-10-18)15-19-11-7-12-21(13-19)26-2/h4-7,9-13,20,24H,3,8,14-17H2,1-2H3
InChIKeyGVHAAZFYUBIULW-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.40
Rot. Bonds11

About [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 46007143) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID46007143
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1cccc(OC)c1
InChIInChI=1S/C22H29NO4/c1-3-8-22(25)27-17-20(24)16-23(14-18-9-5-4-6-10-18)15-19-11-7-12-21(13-19)26-2/h4-7,9-13,20,24H,3,8,14-17H2,1-2H3
InChIKeyGVHAAZFYUBIULW-UHFFFAOYSA-N
XLogP3.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 42837187
[(2S)-3-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164021
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
[2-hydroxy-3-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42836939
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163907
[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93161092
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
[3-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46014322
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804

Frequently Asked Questions

What is the IUPAC name of [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 46007143) is [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccccc1)Cc1cccc(OC)c1.
What is the InChIKey of [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is GVHAAZFYUBIULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-3-8-22(25)27-17-20(24)16-23(14-18-9-5-4-6-10-18)15-19-11-7-12-21(13-19)26-2/h4-7,9-13,20,24H,3,8,14-17H2,1-2H3.
What are the key properties of [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 371.48 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 46007143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).