1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol

C23H27Cl2N3O — CID 46840648

IUPAC1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol
SMILESCC1(C)CN(CCc2nc3ccc(Cl)cc3[nH]2)CCC1(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl2N3O/c1-22(2)15-28(11-9-21-26-19-8-7-18(25)13-20(19)27-21)12-10-23(22,29)14-16-3-5-17(24)6-4-16/h3-8,13,29H,9-12,14-15H2,1-2H3,(H,26,27)
InChIKeyMFCNWWQWJOXINZ-UHFFFAOYSA-N
MW432.40 g/mol
LogP5.12
Rot. Bonds5

About 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol

1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol (PubChem CID 46840648) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol
PubChem CID46840648
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC Name1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol
SMILESCC1(C)CN(CCc2nc3ccc(Cl)cc3[nH]2)CCC1(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H27Cl2N3O/c1-22(2)15-28(11-9-21-26-19-8-7-18(25)13-20(19)27-21)12-10-23(22,29)14-16-3-5-17(24)6-4-16/h3-8,13,29H,9-12,14-15H2,1-2H3,(H,26,27)
InChIKeyMFCNWWQWJOXINZ-UHFFFAOYSA-N
XLogP5.12
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol?
The IUPAC name of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol (CID 46840648) is 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol is CC1(C)CN(CCc2nc3ccc(Cl)cc3[nH]2)CCC1(O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol?
The InChIKey is MFCNWWQWJOXINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-22(2)15-28(11-9-21-26-19-8-7-18(25)13-20(19)27-21)12-10-23(22,29)14-16-3-5-17(24)6-4-16/h3-8,13,29H,9-12,14-15H2,1-2H3,(H,26,27).
What are the key properties of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol?
1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 432.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(4-chlorophenyl)methyl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 46840648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).