N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine

C26H36ClN3O — CID 46309703

IUPACN-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCn1c(COc2ccc(C)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C26H36ClN3O/c1-4-6-15-29(16-7-5-2)17-8-18-30-25-14-11-22(27)19-24(25)28-26(30)20-31-23-12-9-21(3)10-13-23/h9-14,19H,4-8,15-18,20H2,1-3H3
InChIKeyHXQCBSRFPQHXHL-UHFFFAOYSA-N
MW442.05 g/mol
LogP6.87
Rot. Bonds13

About N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine

N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine (PubChem CID 46309703) has the molecular formula C26H36ClN3O and a molecular weight of 442.05 g/mol. Its IUPAC name is N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
PubChem CID46309703
Molecular FormulaC26H36ClN3O
Molecular Weight442.05 g/mol
Exact Mass441.25
IUPAC NameN-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCn1c(COc2ccc(C)cc2)nc2cc(Cl)ccc21
InChIInChI=1S/C26H36ClN3O/c1-4-6-15-29(16-7-5-2)17-8-18-30-25-14-11-22(27)19-24(25)28-26(30)20-31-23-12-9-21(3)10-13-23/h9-14,19H,4-8,15-18,20H2,1-3H3
InChIKeyHXQCBSRFPQHXHL-UHFFFAOYSA-N
XLogP6.87
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine with MolForge

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Related Compounds

3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46309007
3-[5-chloro-2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308883
1-(3-bromopropyl)-5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazole
CID 21188782
2-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]ethanol
CID 46308197
N-butyl-N-[3-[2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]butan-1-amine
CID 46309609
1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
CID 21188553
1-(3-bromopropyl)-2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazole
CID 21188832
3-[5-chloro-2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308852
2-[(4-chlorophenoxy)methyl]-1-[3-(3,5-dimethylphenoxy)propyl]benzimidazole
CID 16997111
3-[2-[(4-chlorophenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
CID 21188655
[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol
CID 82332768
4-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]butan-1-amine
CID 94747495

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine (CID 46309703) is N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine is CCCCN(CCCC)CCCn1c(COc2ccc(C)cc2)nc2cc(Cl)ccc21.
What is the InChIKey of N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine?
The InChIKey is HXQCBSRFPQHXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O/c1-4-6-15-29(16-7-5-2)17-8-18-30-25-14-11-22(27)19-24(25)28-26(30)20-31-23-12-9-21(3)10-13-23/h9-14,19H,4-8,15-18,20H2,1-3H3.
What are the key properties of N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine?
N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine has a molecular weight of 442.05 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine is sourced from PubChem (CID 46309703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).