methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate

C25H27NO4 — CID 139256918

IUPACmethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(C(O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO4/c1-29-22-15-13-21(14-16-22)24(27)23(25(28)30-2)26(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16,23-24,27H,17-18H2,1-2H3
InChIKeyLSKCAFDAKWVHHV-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.97
Rot. Bonds9

About methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate

methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 139256918) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID139256918
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namemethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C(C(O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO4/c1-29-22-15-13-21(14-16-22)24(27)23(25(28)30-2)26(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16,23-24,27H,17-18H2,1-2H3
InChIKeyLSKCAFDAKWVHHV-UHFFFAOYSA-N
XLogP3.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate (CID 139256918) is methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate is COC(=O)C(C(O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is LSKCAFDAKWVHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-29-22-15-13-21(14-16-22)24(27)23(25(28)30-2)26(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-16,23-24,27H,17-18H2,1-2H3.
What are the key properties of methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 405.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 139256918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).