3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

C31H39N3O2 — CID 59699031

IUPAC3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(OCc3ccccc3)cc2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C31H39N3O2/c1-4-7-21-34-30-23-28(35-22-11-20-33(5-2)6-3)18-19-29(30)32-31(34)26-14-16-27(17-15-26)36-24-25-12-9-8-10-13-25/h8-10,12-19,23H,4-7,11,20-22,24H2,1-3H3
InChIKeyFCTOSYANTKVSPU-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.19
Rot. Bonds14

About 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 59699031) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID59699031
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(OCc3ccccc3)cc2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C31H39N3O2/c1-4-7-21-34-30-23-28(35-22-11-20-33(5-2)6-3)18-19-29(30)32-31(34)26-14-16-27(17-15-26)36-24-25-12-9-8-10-13-25/h8-10,12-19,23H,4-7,11,20-22,24H2,1-3H3
InChIKeyFCTOSYANTKVSPU-UHFFFAOYSA-N
XLogP7.19
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699099
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
CID 142805826
N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 58967341
tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
CID 10282752
N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
CID 15291585
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699007
tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 10122707
2-[4-[6-[2-(diethylamino)ethoxy]-1-phenylbenzimidazol-2-yl]phenoxy]-N,N-diethylethanamine
CID 11799561
N,N-diethyl-3-[4-[1-[(E)-4-[2-(4-methoxyphenyl)benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
CID 19938405
N-butyl-N-[3-[4-[1-[(E)-4-[2-[4-[3-(dibutylamino)propoxy]phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propyl]butan-1-amine
CID 19938408
3-[3-butyl-2-[4-(3-chlorophenoxy)phenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699089

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 59699031) is 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(OCc3ccccc3)cc2)nc2ccc(OCCCN(CC)CC)cc21.
What is the InChIKey of 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is FCTOSYANTKVSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-4-7-21-34-30-23-28(35-22-11-20-33(5-2)6-3)18-19-29(30)32-31(34)26-14-16-27(17-15-26)36-24-25-12-9-8-10-13-25/h8-10,12-19,23H,4-7,11,20-22,24H2,1-3H3.
What are the key properties of 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 485.67 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).