ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate

C40H42N2O3 — CID 141416969

IUPACethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1cccc(OC)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H42N2O3/c1-3-45-39(43)40(37-25-16-26-38(27-37)44-2,42(30-35-21-12-6-13-22-35)31-36-23-14-7-15-24-36)32-41(28-33-17-8-4-9-18-33)29-34-19-10-5-11-20-34/h4-27H,3,28-32H2,1-2H3
InChIKeyLTVANYIZSQDWDD-UHFFFAOYSA-N
MW598.79 g/mol
LogP7.86
Rot. Bonds15

About ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate

ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate (PubChem CID 141416969) has the molecular formula C40H42N2O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate
PubChem CID141416969
Molecular FormulaC40H42N2O3
Molecular Weight598.79 g/mol
Exact Mass598.32
IUPAC Nameethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1cccc(OC)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H42N2O3/c1-3-45-39(43)40(37-25-16-26-38(27-37)44-2,42(30-35-21-12-6-13-22-35)31-36-23-14-7-15-24-36)32-41(28-33-17-8-4-9-18-33)29-34-19-10-5-11-20-34/h4-27H,3,28-32H2,1-2H3
InChIKeyLTVANYIZSQDWDD-UHFFFAOYSA-N
XLogP7.86
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate
CID 141416972
ethyl (2S)-2-(aminomethyl)-2-(3-methoxyphenyl)-3-phenylpropanoate
CID 124561920
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
ethyl 3-hydroxy-3,3-bis(3-methoxyphenyl)propanoate
CID 22743437
2-[[2-(3-methoxyphenyl)acetyl]amino]-2-phenylbutanoic acid
CID 119201964
(2S)-2-methoxy-2-(3-methoxyphenyl)-3-phenylpropanoic acid
CID 150337252
ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate
CID 56927078
2-ethoxy-2-(3-methoxyphenyl)propanoic acid
CID 114987500
ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
CID 91458273
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl 2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)propanoate
CID 61001179

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate (CID 141416969) is ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate is CCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1cccc(OC)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate?
The InChIKey is LTVANYIZSQDWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O3/c1-3-45-39(43)40(37-25-16-26-38(27-37)44-2,42(30-35-21-12-6-13-22-35)31-36-23-14-7-15-24-36)32-41(28-33-17-8-4-9-18-33)29-34-19-10-5-11-20-34/h4-27H,3,28-32H2,1-2H3.
What are the key properties of ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate?
ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate has a molecular weight of 598.79 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 141416969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).