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

C26H29NO4 — CID 14824488

IUPACethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C(O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO4/c1-3-31-26(29)24(25(28)22-14-16-23(30-2)17-15-22)27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17,24-25,28H,3,18-19H2,1-2H3
InChIKeyIZLWYYBYILGFHV-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.36
Rot. Bonds10

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

ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 14824488) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID14824488
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Nameethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(C(O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29NO4/c1-3-31-26(29)24(25(28)22-14-16-23(30-2)17-15-22)27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17,24-25,28H,3,18-19H2,1-2H3
InChIKeyIZLWYYBYILGFHV-UHFFFAOYSA-N
XLogP4.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methoxyphenyl)methoxycarbonylamino]-2-phenylacetic acid
CID 3808153
(S)-2-dibenzylamino-3-(4-hydroxyphenyl)propionic acid methyl ester
CID 57201591
2-[methyl-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]acetic acid
CID 117939783
3-{[3-Hydroxy-3-(4-propoxyphenyl)propyl]amino}-3-phenylpropanoic acid
CID 2959544
[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 10055147
3-[Benzyl(propan-2-yl)amino]-1-(4-phenoxyphenyl)propan-1-ol
CID 59570730
2-[Methyl-[2-(4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
CID 10692528
2-[(3,5-Dimethoxy-benzyl)-(4-methoxy-benzyl)-amino]-3-(4-hydroxy-phenyl)-propionic acid
CID 44368516
(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70683948
(3S,5S)-3,4-dibenzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)piperazine-2,6-dione
CID 70690224
3-[Benzyl(propan-2-yl)amino]-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 127046572
(3S,5S)-3-benzyl-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
CID 5278513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate (CID 14824488) is ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate is CCOC(=O)C(C(O)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is IZLWYYBYILGFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-31-26(29)24(25(28)22-14-16-23(30-2)17-15-22)27(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17,24-25,28H,3,18-19H2,1-2H3.
What are the key properties of ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate?
ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 419.52 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 14824488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).