[2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium

C22H24ClN4O+ — CID 146774969

IUPAC[2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium
SMILESCCCC(N)c1nc(Cl)c(C[OH2+])n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H23ClN4O/c1-2-5-19(25)22-26-21(23)20(14-28)27(22)13-15-8-10-16(11-9-15)18-7-4-3-6-17(18)12-24/h3-4,6-11,19,28H,2,5,13-14,25H2,1H3/p+1
InChIKeyRSNXAQWKTHOVEF-UHFFFAOYSA-O
MW395.91 g/mol
LogP4.15
Rot. Bonds7

About [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium

[2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium (PubChem CID 146774969) has the molecular formula C22H24ClN4O+ and a molecular weight of 395.91 g/mol. Its IUPAC name is [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium.

Molecular Properties

Compound Name[2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium
PubChem CID146774969
Molecular FormulaC22H24ClN4O+
Molecular Weight395.91 g/mol
Exact Mass395.16
IUPAC Name[2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium
SMILESCCCC(N)c1nc(Cl)c(C[OH2+])n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H23ClN4O/c1-2-5-19(25)22-26-21(23)20(14-28)27(22)13-15-8-10-16(11-9-15)18-7-4-3-6-17(18)12-24/h3-4,6-11,19,28H,2,5,13-14,25H2,1H3/p+1
InChIKeyRSNXAQWKTHOVEF-UHFFFAOYSA-O
XLogP4.15
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-hydroxy-6,6-dimethyl-2-propyl-4H-furo[3,4-d]imidazol-3-yl)methyl]phenyl]benzonitrile
CID 155906465
2-[4-[(4-amino-2-methylimidazol-1-yl)methyl]phenyl]benzonitrile
CID 90855660
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 88626151
2-[4-[(2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943643
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 90836826
2-[4-[(2-ethyl-6-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 19012285
2-[4-[(2-ethyl-4-oxoquinazolin-1-yl)methyl]phenyl]benzonitrile
CID 19087819
2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
CID 10066359
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium?
The IUPAC name of [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium (CID 146774969) is [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium.
What is the SMILES notation for [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium?
The canonical SMILES for [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium is CCCC(N)c1nc(Cl)c(C[OH2+])n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium?
The InChIKey is RSNXAQWKTHOVEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN4O/c1-2-5-19(25)22-26-21(23)20(14-28)27(22)13-15-8-10-16(11-9-15)18-7-4-3-6-17(18)12-24/h3-4,6-11,19,28H,2,5,13-14,25H2,1H3/p+1.
What are the key properties of [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium?
[2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium has a molecular weight of 395.91 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminobutyl)-5-chloro-3-[[4-(2-cyanophenyl)phenyl]methyl]imidazol-4-yl]methyloxidanium is sourced from PubChem (CID 146774969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).