ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate

C21H24N2O4 — CID 51121587

IUPACethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-3-27-20(25)12-11-19(24)22-14-16-5-4-6-18(13-16)23-21(26)17-9-7-15(2)8-10-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyDJRJEYOVTCTJRG-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.21
Rot. Bonds8

About ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate

ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate (PubChem CID 51121587) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
PubChem CID51121587
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cccc(NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H24N2O4/c1-3-27-20(25)12-11-19(24)22-14-16-5-4-6-18(13-16)23-21(26)17-9-7-15(2)8-10-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyDJRJEYOVTCTJRG-UHFFFAOYSA-N
XLogP3.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931994
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]-4-methylbenzamide
CID 119740472
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931955
N-[3-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 55898896
N-[3-[(4-aminopentanoylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 120564934
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
4-fluoro-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55893772
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931998

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate (CID 51121587) is ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1cccc(NC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate?
The InChIKey is DJRJEYOVTCTJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-27-20(25)12-11-19(24)22-14-16-5-4-6-18(13-16)23-21(26)17-9-7-15(2)8-10-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate?
ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate has a molecular weight of 368.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 51121587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).