1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one

C14H19N3O2 — CID 81149894

IUPAC1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCOc1cc(N)cc(Cn2ccn(C(C)C)c2=O)c1
InChIInChI=1S/C14H19N3O2/c1-10(2)17-5-4-16(14(17)18)9-11-6-12(15)8-13(7-11)19-3/h4-8,10H,9,15H2,1-3H3
InChIKeyQIBHPQWKJJEVOY-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.87
Rot. Bonds4

About 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one

1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 81149894) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID81149894
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCOc1cc(N)cc(Cn2ccn(C(C)C)c2=O)c1
InChIInChI=1S/C14H19N3O2/c1-10(2)17-5-4-16(14(17)18)9-11-6-12(15)8-13(7-11)19-3/h4-8,10H,9,15H2,1-3H3
InChIKeyQIBHPQWKJJEVOY-UHFFFAOYSA-N
XLogP1.87
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one (CID 81149894) is 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one is COc1cc(N)cc(Cn2ccn(C(C)C)c2=O)c1.
What is the InChIKey of 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is QIBHPQWKJJEVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(2)17-5-4-16(14(17)18)9-11-6-12(15)8-13(7-11)19-3/h4-8,10H,9,15H2,1-3H3.
What are the key properties of 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 261.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 81149894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).