4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile

C22H26N4O — CID 119108804

IUPAC4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile
SMILESCc1nc2ccccc2n1CCCNCc1cccc(OCCCC#N)c1
InChIInChI=1S/C22H26N4O/c1-18-25-21-10-2-3-11-22(21)26(18)14-7-13-24-17-19-8-6-9-20(16-19)27-15-5-4-12-23/h2-3,6,8-11,16,24H,4-5,7,13-15,17H2,1H3
InChIKeySUWNWJFSXFFGJE-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.21
Rot. Bonds10

About 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile

4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile (PubChem CID 119108804) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile
PubChem CID119108804
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile
SMILESCc1nc2ccccc2n1CCCNCc1cccc(OCCCC#N)c1
InChIInChI=1S/C22H26N4O/c1-18-25-21-10-2-3-11-22(21)26(18)14-7-13-24-17-19-8-6-9-20(16-19)27-15-5-4-12-23/h2-3,6,8-11,16,24H,4-5,7,13-15,17H2,1H3
InChIKeySUWNWJFSXFFGJE-UHFFFAOYSA-N
XLogP4.21
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-propoxybenzamide
CID 55794237
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
4-[3-[[2-(4-tert-butyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119123788
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
1-[[3-[2-(benzimidazol-1-yl)ethoxy]phenyl]methyl]-2-methylbenzimidazole
CID 90039514
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentanenitrile
CID 119115289
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 109462384

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile (CID 119108804) is 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile is Cc1nc2ccccc2n1CCCNCc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile?
The InChIKey is SUWNWJFSXFFGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-18-25-21-10-2-3-11-22(21)26(18)14-7-13-24-17-19-8-6-9-20(16-19)27-15-5-4-12-23/h2-3,6,8-11,16,24H,4-5,7,13-15,17H2,1H3.
What are the key properties of 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile?
4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile has a molecular weight of 362.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).