[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine

C22H22ClN7 — CID 123138482

IUPAC[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine
SMILES[H]/N=C/c1c(Cl)nc(CCCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22ClN7/c1-2-3-8-20-25-21(23)19(13-24)30(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-7,9-13,24H,2-3,8,14H2,1H3,(H,26,27,28,29)/b24-13+
InChIKeyTXVRWCORDSRHRK-ZMOGYAJESA-N
MW419.92 g/mol
LogP4.77
Rot. Bonds8

About [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine

[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine (PubChem CID 123138482) has the molecular formula C22H22ClN7 and a molecular weight of 419.92 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine.

Molecular Properties

Compound Name[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine
PubChem CID123138482
Molecular FormulaC22H22ClN7
Molecular Weight419.92 g/mol
Exact Mass419.16
IUPAC Name[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine
SMILES[H]/N=C/c1c(Cl)nc(CCCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22ClN7/c1-2-3-8-20-25-21(23)19(13-24)30(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-7,9-13,24H,2-3,8,14H2,1H3,(H,26,27,28,29)/b24-13+
InChIKeyTXVRWCORDSRHRK-ZMOGYAJESA-N
XLogP4.77
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
5-[2-[4-[(2,5-dibutyl-4-chloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;ethane
CID 145006110
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
potassium [2-butyl-5-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanolate
CID 91993109
2-butyl-5-phenylsulfanyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 18962501
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
5-[2-[4-[[2-butyl-4-chloro-5-(5,5-dimethyl-1,3-dioxan-2-yl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 70296226
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(4,4,4-trideuteriobutyl)imidazol-4-yl]methanol
CID 45039667

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine?
The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine (CID 123138482) is [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine.
What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine?
The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine is [H]/N=C/c1c(Cl)nc(CCCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine?
The InChIKey is TXVRWCORDSRHRK-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22ClN7/c1-2-3-8-20-25-21(23)19(13-24)30(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-26-28-29-27-22/h4-7,9-13,24H,2-3,8,14H2,1H3,(H,26,27,28,29)/b24-13+.
What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine?
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine has a molecular weight of 419.92 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanimine is sourced from PubChem (CID 123138482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).