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

C39H39ClN2O2 — CID 141416972

IUPACethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate
SMILESCCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1ccccc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H39ClN2O2/c1-2-44-38(43)39(36-25-15-16-26-37(36)40,42(29-34-21-11-5-12-22-34)30-35-23-13-6-14-24-35)31-41(27-32-17-7-3-8-18-32)28-33-19-9-4-10-20-33/h3-26H,2,27-31H2,1H3
InChIKeyYLGRQONSNQVEBW-UHFFFAOYSA-N
MW603.21 g/mol
LogP8.50
Rot. Bonds14

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

ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate (PubChem CID 141416972) has the molecular formula C39H39ClN2O2 and a molecular weight of 603.21 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate
PubChem CID141416972
Molecular FormulaC39H39ClN2O2
Molecular Weight603.21 g/mol
Exact Mass602.27
IUPAC Nameethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate
SMILESCCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1ccccc1Cl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H39ClN2O2/c1-2-44-38(43)39(36-25-15-16-26-37(36)40,42(29-34-21-11-5-12-22-34)30-35-23-13-6-14-24-35)31-41(27-32-17-7-3-8-18-32)28-33-19-9-4-10-20-33/h3-26H,2,27-31H2,1H3
InChIKeyYLGRQONSNQVEBW-UHFFFAOYSA-N
XLogP8.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.21
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,3-bis(dibenzylamino)-2-(3-methoxyphenyl)propanoate
CID 141416969
ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
CID 91458273
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
CID 103974913
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
ethyl 2-cyclopropyl-2-(dibenzylamino)-2-phenylacetate
CID 56927078
ethyl (2S)-3-bromo-2-(2-chlorophenyl)-3-oxo-2-phenoxypropanoate
CID 87534361
methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 67493893
ethyl 2-(2-chlorophenyl)-2-(cyclopropylamino)propanoate
CID 54918219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate (CID 141416972) is ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate is CCOC(=O)C(CN(Cc1ccccc1)Cc1ccccc1)(c1ccccc1Cl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate?
The InChIKey is YLGRQONSNQVEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN2O2/c1-2-44-38(43)39(36-25-15-16-26-37(36)40,42(29-34-21-11-5-12-22-34)30-35-23-13-6-14-24-35)31-41(27-32-17-7-3-8-18-32)28-33-19-9-4-10-20-33/h3-26H,2,27-31H2,1H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate?
ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate has a molecular weight of 603.21 g/mol, XLogP of 8.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-2,3-bis(dibenzylamino)propanoate is sourced from PubChem (CID 141416972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).