propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate

C25H26N2O3 — CID 24583465

IUPACpropan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-18(2)30-25(29)20-12-14-22(15-13-20)26-17-24(28)27-23-11-7-6-10-21(23)16-19-8-4-3-5-9-19/h3-15,18,26H,16-17H2,1-2H3,(H,27,28)
InChIKeyYMDDFJQXMFJYFL-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.89
Rot. Bonds8

About propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate

propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 24583465) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate
PubChem CID24583465
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namepropan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NCC(=O)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H26N2O3/c1-18(2)30-25(29)20-12-14-22(15-13-20)26-17-24(28)27-23-11-7-6-10-21(23)16-19-8-4-3-5-9-19/h3-15,18,26H,16-17H2,1-2H3,(H,27,28)
InChIKeyYMDDFJQXMFJYFL-UHFFFAOYSA-N
XLogP4.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
[2-(2-benzylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671283
N-(2-benzylphenyl)-2-(2,3-dimethylanilino)acetamide
CID 9080869
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 9303858
propan-2-yl 4-[[2-(2-phenylethyl)benzoyl]amino]benzoate
CID 1183511
propan-2-yl 4-[(2-bromophenyl)methylamino]benzoate
CID 43231560
propan-2-yl 4-[(2-chlorophenyl)methylamino]benzoate
CID 43231429
N-(2-benzylphenyl)-2-(4-methylphenyl)acetamide
CID 9192456
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739
N-[4-[(2-anilino-2-oxoethyl)amino]phenyl]-2-methylpropanamide
CID 54830466
(2S)-2-amino-N-(2-benzylphenyl)propanamide
CID 770490
propan-2-yl 3-benzyl-4-propan-2-yloxycarbothioylbenzoate
CID 154108969

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate (CID 24583465) is propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate is CC(C)OC(=O)c1ccc(NCC(=O)Nc2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is YMDDFJQXMFJYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18(2)30-25(29)20-12-14-22(15-13-20)26-17-24(28)27-23-11-7-6-10-21(23)16-19-8-4-3-5-9-19/h3-15,18,26H,16-17H2,1-2H3,(H,27,28).
What are the key properties of propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate?
propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 402.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(2-benzylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 24583465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).