[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate

C23H29NO5 — CID 93165048

IUPAC[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C
InChIInChI=1S/C23H29NO5/c1-3-6-23(26)27-15-20(25)14-24(13-19-8-5-4-7-17(19)2)12-18-9-10-21-22(11-18)29-16-28-21/h4-5,7-11,20,25H,3,6,12-16H2,1-2H3/t20-/m1/s1
InChIKeyBBQUCCYAODIDTL-HXUWFJFHSA-N
MW399.49 g/mol
LogP3.43
Rot. Bonds10

About [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate

[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93165048) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93165048
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C
InChIInChI=1S/C23H29NO5/c1-3-6-23(26)27-15-20(25)14-24(13-19-8-5-4-7-17(19)2)12-18-9-10-21-22(11-18)29-16-28-21/h4-5,7-11,20,25H,3,6,12-16H2,1-2H3/t20-/m1/s1
InChIKeyBBQUCCYAODIDTL-HXUWFJFHSA-N
XLogP3.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 46007343
[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
CID 93162735
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164724
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007487
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93147149
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93147147
[3-[benzyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 42837187
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147393
1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 42682349

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93165048) is [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C.
What is the InChIKey of [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is BBQUCCYAODIDTL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29NO5/c1-3-6-23(26)27-15-20(25)14-24(13-19-8-5-4-7-17(19)2)12-18-9-10-21-22(11-18)29-16-28-21/h4-5,7-11,20,25H,3,6,12-16H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 399.49 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93165048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).