1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one

C16H20N4O2 — CID 167705917

IUPAC1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one
SMILESCOc1c(N)cc(-n2cnc(N)c2)cc1C(=O)CCC1CC1
InChIInChI=1S/C16H20N4O2/c1-22-16-12(14(21)5-4-10-2-3-10)6-11(7-13(16)17)20-8-15(18)19-9-20/h6-10H,2-5,17-18H2,1H3
InChIKeyCBXXNEDWKAYFEO-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.42
Rot. Bonds6

About 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one

1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one (PubChem CID 167705917) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one
PubChem CID167705917
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one
SMILESCOc1c(N)cc(-n2cnc(N)c2)cc1C(=O)CCC1CC1
InChIInChI=1S/C16H20N4O2/c1-22-16-12(14(21)5-4-10-2-3-10)6-11(7-13(16)17)20-8-15(18)19-9-20/h6-10H,2-5,17-18H2,1H3
InChIKeyCBXXNEDWKAYFEO-UHFFFAOYSA-N
XLogP2.42
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.42
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 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one (CID 167705917) is 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one is COc1c(N)cc(-n2cnc(N)c2)cc1C(=O)CCC1CC1.
What is the InChIKey of 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one?
The InChIKey is CBXXNEDWKAYFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-16-12(14(21)5-4-10-2-3-10)6-11(7-13(16)17)20-8-15(18)19-9-20/h6-10H,2-5,17-18H2,1H3.
What are the key properties of 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one?
1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one has a molecular weight of 300.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(4-aminoimidazol-1-yl)-2-methoxyphenyl]-3-cyclopropylpropan-1-one is sourced from PubChem (CID 167705917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).