1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine

C24H30Cl2N4O — CID 21188553

IUPAC1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(CCCn2c(COc3ccc(Cl)cc3)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C24H30Cl2N4O/c1-28(2)20-10-14-29(15-11-20)12-3-13-30-23-9-6-19(26)16-22(23)27-24(30)17-31-21-7-4-18(25)5-8-21/h4-9,16,20H,3,10-15,17H2,1-2H3
InChIKeyKIPGFAFVRBSEEX-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.34
Rot. Bonds8

About 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine

1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 21188553) has the molecular formula C24H30Cl2N4O and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
PubChem CID21188553
Molecular FormulaC24H30Cl2N4O
Molecular Weight461.44 g/mol
Exact Mass460.18
IUPAC Name1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(CCCn2c(COc3ccc(Cl)cc3)nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C24H30Cl2N4O/c1-28(2)20-10-14-29(15-11-20)12-3-13-30-23-9-6-19(26)16-22(23)27-24(30)17-31-21-7-4-18(25)5-8-21/h4-9,16,20H,3,10-15,17H2,1-2H3
InChIKeyKIPGFAFVRBSEEX-UHFFFAOYSA-N
XLogP5.34
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine (CID 21188553) is 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(CCCn2c(COc3ccc(Cl)cc3)nc3cc(Cl)ccc32)CC1.
What is the InChIKey of 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is KIPGFAFVRBSEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O/c1-28(2)20-10-14-29(15-11-20)12-3-13-30-23-9-6-19(26)16-22(23)27-24(30)17-31-21-7-4-18(25)5-8-21/h4-9,16,20H,3,10-15,17H2,1-2H3.
What are the key properties of 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine?
1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 461.44 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 21188553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).