methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate

C21H25N3O4 — CID 54816789

IUPACmethyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-14(2)12-19(25)23-17-8-10-18(11-9-17)24-20(26)13-22-16-6-4-15(5-7-16)21(27)28-3/h4-11,14,22H,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOYUMTHPKUZEGSY-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.51
Rot. Bonds8

About methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate

methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 54816789) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
PubChem CID54816789
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-14(2)12-19(25)23-17-8-10-18(11-9-17)24-20(26)13-22-16-6-4-15(5-7-16)21(27)28-3/h4-11,14,22H,12-13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOYUMTHPKUZEGSY-UHFFFAOYSA-N
XLogP3.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
N-[4-[[2-(4-fluoroanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54813431
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[[2-[4-(dipropylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54816864
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate (CID 54816789) is methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is OYUMTHPKUZEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(2)12-19(25)23-17-8-10-18(11-9-17)24-20(26)13-22-16-6-4-15(5-7-16)21(27)28-3/h4-11,14,22H,12-13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate?
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 54816789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).