ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate

C18H24N4O3 — CID 126832096

IUPACethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2cncn2C)c(NC(C)C)c1
InChIInChI=1S/C18H24N4O3/c1-5-25-18(24)13-6-7-15(16(8-13)20-12(2)3)21-17(23)9-14-10-19-11-22(14)4/h6-8,10-12,20H,5,9H2,1-4H3,(H,21,23)
InChIKeyIFTWIJIUMJJTOA-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.60
Rot. Bonds7

About ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate

ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate (PubChem CID 126832096) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate
PubChem CID126832096
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nameethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2cncn2C)c(NC(C)C)c1
InChIInChI=1S/C18H24N4O3/c1-5-25-18(24)13-6-7-15(16(8-13)20-12(2)3)21-17(23)9-14-10-19-11-22(14)4/h6-8,10-12,20H,5,9H2,1-4H3,(H,21,23)
InChIKeyIFTWIJIUMJJTOA-UHFFFAOYSA-N
XLogP2.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate?
The IUPAC name of ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate (CID 126832096) is ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate?
The canonical SMILES for ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate is CCOC(=O)c1ccc(NC(=O)Cc2cncn2C)c(NC(C)C)c1.
What is the InChIKey of ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate?
The InChIKey is IFTWIJIUMJJTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-5-25-18(24)13-6-7-15(16(8-13)20-12(2)3)21-17(23)9-14-10-19-11-22(14)4/h6-8,10-12,20H,5,9H2,1-4H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate?
ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate has a molecular weight of 344.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methylimidazol-4-yl)acetyl]amino]-3-(propan-2-ylamino)benzoate is sourced from PubChem (CID 126832096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).