bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate

C26H35NO5 — CID 91886360

IUPACbis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccc(C(O)CN(C)Cc2ccccc2)cc1C(=O)OCC(C)C
InChIInChI=1S/C26H35NO5/c1-18(2)16-31-25(29)22-12-11-21(13-23(22)26(30)32-17-19(3)4)24(28)15-27(5)14-20-9-7-6-8-10-20/h6-13,18-19,24,28H,14-17H2,1-5H3
InChIKeyPHRGMHLHUQYTSC-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.48
Rot. Bonds11

About bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate

bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate (PubChem CID 91886360) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate
PubChem CID91886360
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Namebis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccc(C(O)CN(C)Cc2ccccc2)cc1C(=O)OCC(C)C
InChIInChI=1S/C26H35NO5/c1-18(2)16-31-25(29)22-12-11-21(13-23(22)26(30)32-17-19(3)4)24(28)15-27(5)14-20-9-7-6-8-10-20/h6-13,18-19,24,28H,14-17H2,1-5H3
InChIKeyPHRGMHLHUQYTSC-UHFFFAOYSA-N
XLogP4.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate 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

4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
(1R)-2-[benzyl(methyl)amino]-1-(3-iodophenyl)ethanol
CID 92857425
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2,4-dichlorobenzoate
CID 989933
1-[benzyl(methyl)amino]-5-methylhexane-2,3,4-triol
CID 153440075
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate
CID 989930
[(2S)-5-[(1R)-2-[benzyl(methyl)amino]-1-hydroxyethyl]-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 51593365
2-methylpropyl 2-benzoylbenzoate
CID 142743650
[6-[2-[benzyl(methyl)amino]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]-(2-fluorophenyl)methanone
CID 16672039
2-[benzyl(methyl)amino]-1-phenylethanol;2-[benzyl(methyl)amino]-2-phenylethanol
CID 110192818
1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride
CID 17065283
CID 149219600
CID 149219600

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate (CID 91886360) is bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccc(C(O)CN(C)Cc2ccccc2)cc1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate?
The InChIKey is PHRGMHLHUQYTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-18(2)16-31-25(29)22-12-11-21(13-23(22)26(30)32-17-19(3)4)24(28)15-27(5)14-20-9-7-6-8-10-20/h6-13,18-19,24,28H,14-17H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate?
bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate has a molecular weight of 441.57 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 91886360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).