4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride

C21H22ClN3O — CID 70246972

IUPAC4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2ccnc2)cc1OCCCCc1ccccc1
InChIInChI=1S/C21H21N3O.ClH/c22-15-20-10-9-19(16-24-12-11-23-17-24)14-21(20)25-13-5-4-8-18-6-2-1-3-7-18;/h1-3,6-7,9-12,14,17H,4-5,8,13,16H2;1H
InChIKeyVPTFPQSJWJQPEJ-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.63
Rot. Bonds8

About 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride

4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride (PubChem CID 70246972) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
PubChem CID70246972
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2ccnc2)cc1OCCCCc1ccccc1
InChIInChI=1S/C21H21N3O.ClH/c22-15-20-10-9-19(16-24-12-11-23-17-24)14-21(20)25-13-5-4-8-18-6-2-1-3-7-18;/h1-3,6-7,9-12,14,17H,4-5,8,13,16H2;1H
InChIKeyVPTFPQSJWJQPEJ-UHFFFAOYSA-N
XLogP4.63
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile
CID 54491943
2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride
CID 160745786
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
1-(8-phenyloctyl)imidazole
CID 102394184
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile
CID 159907862
5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile
CID 57331754
5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile
CID 175080447
2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 160758157
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride?
The IUPAC name of 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride (CID 70246972) is 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2ccnc2)cc1OCCCCc1ccccc1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride?
The InChIKey is VPTFPQSJWJQPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.ClH/c22-15-20-10-9-19(16-24-12-11-23-17-24)14-21(20)25-13-5-4-8-18-6-2-1-3-7-18;/h1-3,6-7,9-12,14,17H,4-5,8,13,16H2;1H.
What are the key properties of 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride?
4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride is sourced from PubChem (CID 70246972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).