diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate

C23H29NO4 — CID 162410505

IUPACdiethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate
SMILESCCOC(=O)CC[C@@H](C(=O)OCC)N(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H29NO4/c1-5-27-22(25)16-15-21(23(26)28-6-2)24(19-11-7-17(3)8-12-19)20-13-9-18(4)10-14-20/h7-14,21H,5-6,15-16H2,1-4H3/t21-/m0/s1
InChIKeyHSAGMDRCVUWYDJ-NRFANRHFSA-N
MW383.49 g/mol
LogP4.72
Rot. Bonds9

About diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate

diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate (PubChem CID 162410505) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate
PubChem CID162410505
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namediethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate
SMILESCCOC(=O)CC[C@@H](C(=O)OCC)N(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H29NO4/c1-5-27-22(25)16-15-21(23(26)28-6-2)24(19-11-7-17(3)8-12-19)20-13-9-18(4)10-14-20/h7-14,21H,5-6,15-16H2,1-4H3/t21-/m0/s1
InChIKeyHSAGMDRCVUWYDJ-NRFANRHFSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate?
The IUPAC name of diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate (CID 162410505) is diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate.
What is the SMILES notation for diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate?
The canonical SMILES for diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate is CCOC(=O)CC[C@@H](C(=O)OCC)N(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate?
The InChIKey is HSAGMDRCVUWYDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29NO4/c1-5-27-22(25)16-15-21(23(26)28-6-2)24(19-11-7-17(3)8-12-19)20-13-9-18(4)10-14-20/h7-14,21H,5-6,15-16H2,1-4H3/t21-/m0/s1.
What are the key properties of diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate?
diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate has a molecular weight of 383.49 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate is sourced from PubChem (CID 162410505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).