[4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate

C18H24N4O3 — CID 68896972

IUPAC[4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate
SMILESCCCCC(CC)C(=O)Nc1cc(OC(=O)n2ccnc2)ccc1N
InChIInChI=1S/C18H24N4O3/c1-3-5-6-13(4-2)17(23)21-16-11-14(7-8-15(16)19)25-18(24)22-10-9-20-12-22/h7-13H,3-6,19H2,1-2H3,(H,21,23)
InChIKeyIPAQLCDTFZOIDY-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.67
Rot. Bonds7

About [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate

[4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate (PubChem CID 68896972) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate
PubChem CID68896972
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate
SMILESCCCCC(CC)C(=O)Nc1cc(OC(=O)n2ccnc2)ccc1N
InChIInChI=1S/C18H24N4O3/c1-3-5-6-13(4-2)17(23)21-16-11-14(7-8-15(16)19)25-18(24)22-10-9-20-12-22/h7-13H,3-6,19H2,1-2H3,(H,21,23)
InChIKeyIPAQLCDTFZOIDY-UHFFFAOYSA-N
XLogP3.67
TPSA99.24 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 ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate?
The IUPAC name of [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate (CID 68896972) is [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate.
What is the SMILES notation for [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate?
The canonical SMILES for [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate is CCCCC(CC)C(=O)Nc1cc(OC(=O)n2ccnc2)ccc1N.
What is the InChIKey of [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate?
The InChIKey is IPAQLCDTFZOIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-5-6-13(4-2)17(23)21-16-11-14(7-8-15(16)19)25-18(24)22-10-9-20-12-22/h7-13H,3-6,19H2,1-2H3,(H,21,23).
What are the key properties of [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate?
[4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(2-ethylhexanoylamino)phenyl] imidazole-1-carboxylate is sourced from PubChem (CID 68896972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).