2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine

C22H27N3O — CID 59474577

IUPAC2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine
SMILESc1nc2ccc(-c3ccc(OCCNCC4CCCCC4)cc3)cc2[nH]1
InChIInChI=1S/C22H27N3O/c1-2-4-17(5-3-1)15-23-12-13-26-20-9-6-18(7-10-20)19-8-11-21-22(14-19)25-16-24-21/h6-11,14,16-17,23H,1-5,12-13,15H2,(H,24,25)
InChIKeySQQDYTOKPGGCDQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.78
Rot. Bonds7

About 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine

2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine (PubChem CID 59474577) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine
PubChem CID59474577
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine
SMILESc1nc2ccc(-c3ccc(OCCNCC4CCCCC4)cc3)cc2[nH]1
InChIInChI=1S/C22H27N3O/c1-2-4-17(5-3-1)15-23-12-13-26-20-9-6-18(7-10-20)19-8-11-21-22(14-19)25-16-24-21/h6-11,14,16-17,23H,1-5,12-13,15H2,(H,24,25)
InChIKeySQQDYTOKPGGCDQ-UHFFFAOYSA-N
XLogP4.78
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine?
The IUPAC name of 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine (CID 59474577) is 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine.
What is the SMILES notation for 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine?
The canonical SMILES for 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine is c1nc2ccc(-c3ccc(OCCNCC4CCCCC4)cc3)cc2[nH]1.
What is the InChIKey of 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine?
The InChIKey is SQQDYTOKPGGCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-2-4-17(5-3-1)15-23-12-13-26-20-9-6-18(7-10-20)19-8-11-21-22(14-19)25-16-24-21/h6-11,14,16-17,23H,1-5,12-13,15H2,(H,24,25).
What are the key properties of 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine?
2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine has a molecular weight of 349.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3H-benzimidazol-5-yl)phenoxy]-N-(cyclohexylmethyl)ethanamine is sourced from PubChem (CID 59474577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).