ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate

C27H31NO5 — CID 102383382

IUPACethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
SMILESCCOC(=O)C(c1c(OC)cc(OC)cc1OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO5/c1-5-33-27(29)26(25-23(31-3)16-22(30-2)17-24(25)32-4)28(18-20-12-8-6-9-13-20)19-21-14-10-7-11-15-21/h6-17,26H,5,18-19H2,1-4H3
InChIKeyBINIPUSDRZFINQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.02
Rot. Bonds11

About ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate

ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate (PubChem CID 102383382) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
PubChem CID102383382
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Nameethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
SMILESCCOC(=O)C(c1c(OC)cc(OC)cc1OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO5/c1-5-33-27(29)26(25-23(31-3)16-22(30-2)17-24(25)32-4)28(18-20-12-8-6-9-13-20)19-21-14-10-7-11-15-21/h6-17,26H,5,18-19H2,1-4H3
InChIKeyBINIPUSDRZFINQ-UHFFFAOYSA-N
XLogP5.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 86069558
N-benzyl-N-ethyl-2,4,6-trimethoxybenzamide
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ethyl 2-(methylamino)-2-(2,4,6-trimethoxyphenyl)acetate
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1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
(1S,2R)-1-amino-3-phenyl-1-(2,4,6-trimethoxyphenyl)propan-2-ol;hydrochloride
CID 171267050
2-[benzyl(ethyl)amino]-2-(2-methoxyphenyl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate?
The IUPAC name of ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate (CID 102383382) is ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate is CCOC(=O)C(c1c(OC)cc(OC)cc1OC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate?
The InChIKey is BINIPUSDRZFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-5-33-27(29)26(25-23(31-3)16-22(30-2)17-24(25)32-4)28(18-20-12-8-6-9-13-20)19-21-14-10-7-11-15-21/h6-17,26H,5,18-19H2,1-4H3.
What are the key properties of ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate?
ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate has a molecular weight of 449.55 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate is sourced from PubChem (CID 102383382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).