N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C23H21Cl2N4O+ — CID 123800674

IUPACN-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESClc1cccc(Cl)c1COc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1
InChIInChI=1S/C23H21Cl2N4O/c24-22-8-3-9-23(25)21(22)15-30-20-7-2-6-18(12-20)28(17-4-1-5-17)29-11-10-26-13-19(29)14-27-16-29/h2-3,6-14,16-17H,1,4-5,15H2/q+1
InChIKeyYFFOEBOOCMWBJJ-UHFFFAOYSA-N
MW440.35 g/mol
LogP6.10
Rot. Bonds6

About N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 123800674) has the molecular formula C23H21Cl2N4O+ and a molecular weight of 440.35 g/mol. Its IUPAC name is N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID123800674
Molecular FormulaC23H21Cl2N4O+
Molecular Weight440.35 g/mol
Exact Mass439.11
IUPAC NameN-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESClc1cccc(Cl)c1COc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1
InChIInChI=1S/C23H21Cl2N4O/c24-22-8-3-9-23(25)21(22)15-30-20-7-2-6-18(12-20)28(17-4-1-5-17)29-11-10-26-13-19(29)14-27-16-29/h2-3,6-14,16-17H,1,4-5,15H2/q+1
InChIKeyYFFOEBOOCMWBJJ-UHFFFAOYSA-N
XLogP6.10
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 56.10
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-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 67418688
N-cyclobutyl-N-[3-[(2-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 90863340
N-cyclobutyl-N-[3-[(3-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91290769
N-cyclobutyl-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91436653
N-cyclobutyl-N-[3-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123225403
N-cyclobutyl-N-[3-[(3,4,5-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123306926
N-cyclobutyl-N-[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123492763
N-cyclobutyl-N-[3-[(2,3,6-trifluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123544068
N-cyclobutyl-N-[3-[(3,4-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123563518
N-cyclobutyl-N-[3-[[3-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123627241
N-cyclobutyl-N-[3-[(3,5-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123637303
N-cyclobutyl-N-[3-[[4-(difluoromethoxy)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 123653103

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 123800674) is N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Clc1cccc(Cl)c1COc1cccc(N(C2CCC2)[N+]23C=CN=CC2=CN=C3)c1.
What is the InChIKey of N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is YFFOEBOOCMWBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N4O/c24-22-8-3-9-23(25)21(22)15-30-20-7-2-6-18(12-20)28(17-4-1-5-17)29-11-10-26-13-19(29)14-27-16-29/h2-3,6-14,16-17H,1,4-5,15H2/q+1.
What are the key properties of N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 440.35 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-[3-[(2,6-dichlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 123800674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).