N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C17H19N4O+ — CID 90894557

IUPACN-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1
InChIInChI=1S/C17H19N4O/c1-22-17-7-3-6-15(10-17)20(14-4-2-5-14)21-9-8-18-11-16(21)12-19-13-21/h3,6-14H,2,4-5H2,1H3/q+1
InChIKeyZFTDGBQLZSKWCC-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.22
Rot. Bonds4

About N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 90894557) has the molecular formula C17H19N4O+ and a molecular weight of 295.37 g/mol. Its IUPAC name is N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID90894557
Molecular FormulaC17H19N4O+
Molecular Weight295.37 g/mol
Exact Mass295.16
IUPAC NameN-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1
InChIInChI=1S/C17H19N4O/c1-22-17-7-3-6-15(10-17)20(14-4-2-5-14)21-9-8-18-11-16(21)12-19-13-21/h3,6-14H,2,4-5H2,1H3/q+1
InChIKeyZFTDGBQLZSKWCC-UHFFFAOYSA-N
XLogP3.22
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123800674
N-cyclobutyl-N-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91069222
N-[3-[(4-methylpiperazin-1-yl)methyl]cyclobutyl]-N-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123318326
N'-cyclohexyl-N'-(3-methoxyphenyl)propane-1,3-diamine
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CID 92683784
6-chloro-2-cyclopropyl-N-(3-methoxyphenyl)-N,5-dimethylpyrimidin-4-amine
CID 80972239
3-(3-methoxyphenoxy)-N,N-dimethylaniline
CID 138490404
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
N-(3-methoxyphenyl)-N,3-dimethylaniline
CID 57317971
1-cyclohexyl-N'-(3-methoxyphenyl)-N,N'-dimethylethane-1,2-diamine
CID 104745745

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 90894557) is N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is COc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1.
What is the InChIKey of N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is ZFTDGBQLZSKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N4O/c1-22-17-7-3-6-15(10-17)20(14-4-2-5-14)21-9-8-18-11-16(21)12-19-13-21/h3,6-14H,2,4-5H2,1H3/q+1.
What are the key properties of N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 295.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-(3-methoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 90894557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).