2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride

C27H32Cl3N3O — CID 21188739

IUPAC2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride
SMILESCNCC(CCn1c(COc2ccc(Cl)cc2)nc2c(C)cccc21)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C27H30ClN3O.2ClH/c1-20-7-6-10-25-27(20)30-26(19-32-24-13-11-23(28)12-14-24)31(25)16-15-22(18-29-2)17-21-8-4-3-5-9-21;;/h3-14,22,29H,15-19H2,1-2H3;2*1H
InChIKeyYIHPMUYVSUJWHS-UHFFFAOYSA-N
MW520.93 g/mol
LogP6.89
Rot. Bonds10

About 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride

2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride (PubChem CID 21188739) has the molecular formula C27H32Cl3N3O and a molecular weight of 520.93 g/mol. Its IUPAC name is 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride.

Molecular Properties

Compound Name2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride
PubChem CID21188739
Molecular FormulaC27H32Cl3N3O
Molecular Weight520.93 g/mol
Exact Mass519.16
IUPAC Name2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride
SMILESCNCC(CCn1c(COc2ccc(Cl)cc2)nc2c(C)cccc21)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C27H30ClN3O.2ClH/c1-20-7-6-10-25-27(20)30-26(19-32-24-13-11-23(28)12-14-24)31(25)16-15-22(18-29-2)17-21-8-4-3-5-9-21;;/h3-14,22,29H,15-19H2,1-2H3;2*1H
InChIKeyYIHPMUYVSUJWHS-UHFFFAOYSA-N
XLogP6.89
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride?
The IUPAC name of 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride (CID 21188739) is 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride.
What is the SMILES notation for 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride?
The canonical SMILES for 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride is CNCC(CCn1c(COc2ccc(Cl)cc2)nc2c(C)cccc21)Cc1ccccc1.Cl.Cl.
What is the InChIKey of 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride?
The InChIKey is YIHPMUYVSUJWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O.2ClH/c1-20-7-6-10-25-27(20)30-26(19-32-24-13-11-23(28)12-14-24)31(25)16-15-22(18-29-2)17-21-8-4-3-5-9-21;;/h3-14,22,29H,15-19H2,1-2H3;2*1H.
What are the key properties of 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride?
2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride has a molecular weight of 520.93 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride is sourced from PubChem (CID 21188739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).