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

C31H39N3O2 — CID 59699099

IUPAC3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccccc2OCc2ccccc2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C31H39N3O2/c1-4-7-21-34-29-23-26(35-22-13-20-33(5-2)6-3)18-19-28(29)32-31(34)27-16-11-12-17-30(27)36-24-25-14-9-8-10-15-25/h8-12,14-19,23H,4-7,13,20-22,24H2,1-3H3
InChIKeyKQQRTSBXAVXXOR-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.19
Rot. Bonds14

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

3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 59699099) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID59699099
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccccc2OCc2ccccc2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C31H39N3O2/c1-4-7-21-34-29-23-26(35-22-13-20-33(5-2)6-3)18-19-28(29)32-31(34)27-16-11-12-17-30(27)36-24-25-14-9-8-10-15-25/h8-12,14-19,23H,4-7,13,20-22,24H2,1-3H3
InChIKeyKQQRTSBXAVXXOR-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-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 91179241
N-[4-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(2-phenylethoxy)phenyl]-2,2-dimethylpropanamide;ethane
CID 142805826
3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699216
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
tert-butyl N-[1-[1-butyl-6-[3-(diethylamino)propoxy]benzimidazol-2-yl]-2-(3-phenylmethoxyphenyl)ethyl]carbamate
CID 10282752
N-[(6-butoxy-1-butylbenzimidazol-2-yl)methyl]-2-methyl-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 58967341
(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine
CID 67108176
tert-butyl N-[(1R)-1-[6-[3-(diethylamino)propoxy]-1-[3-(diethylamino)propyl]benzimidazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 10122707
3-[3-butyl-2-[2-[2-(diethylamino)ethoxy]-4-prop-1-en-2-yloxyphenyl]-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 142981581
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
3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 70838291

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 59699099) is 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccccc2OCc2ccccc2)nc2ccc(OCCCN(CC)CC)cc21.
What is the InChIKey of 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is KQQRTSBXAVXXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-4-7-21-34-29-23-26(35-22-13-20-33(5-2)6-3)18-19-28(29)32-31(34)27-16-11-12-17-30(27)36-24-25-14-9-8-10-15-25/h8-12,14-19,23H,4-7,13,20-22,24H2,1-3H3.
What are the key properties of 3-[3-butyl-2-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
3-[3-butyl-2-(2-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-(2-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).