ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate

C23H24N4O4 — CID 46390792

IUPACethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(-n3cnc(NC(=O)C(C)C)c3)cc2)c1
InChIInChI=1S/C23H24N4O4/c1-4-31-23(30)17-6-5-7-18(12-17)25-22(29)16-8-10-19(11-9-16)27-13-20(24-14-27)26-21(28)15(2)3/h5-15H,4H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyXAPUCWGDECFZME-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.90
Rot. Bonds7

About ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate

ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate (PubChem CID 46390792) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate
PubChem CID46390792
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Nameethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(-n3cnc(NC(=O)C(C)C)c3)cc2)c1
InChIInChI=1S/C23H24N4O4/c1-4-31-23(30)17-6-5-7-18(12-17)25-22(29)16-8-10-19(11-9-16)27-13-20(24-14-27)26-21(28)15(2)3/h5-15H,4H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyXAPUCWGDECFZME-UHFFFAOYSA-N
XLogP3.90
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
CID 5194656
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
ethyl 3-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 31420731
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 4661420
ethyl 3-(furan-3-carbonylamino)benzoate
CID 34142354
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate (CID 46390792) is ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc(-n3cnc(NC(=O)C(C)C)c3)cc2)c1.
What is the InChIKey of ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is XAPUCWGDECFZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-4-31-23(30)17-6-5-7-18(12-17)25-22(29)16-8-10-19(11-9-16)27-13-20(24-14-27)26-21(28)15(2)3/h5-15H,4H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate?
ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 420.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[4-(2-methylpropanoylamino)imidazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 46390792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).