[2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone

C28H29N3O2 — CID 44523876

IUPAC[2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(C(=O)N5CCCCC5C(C)O)cc4)c3)nc12
InChIInChI=1S/C28H29N3O2/c1-18-7-5-10-24-26(18)30-27(29-24)23-9-6-8-22(17-23)20-12-14-21(15-13-20)28(33)31-16-4-3-11-25(31)19(2)32/h5-10,12-15,17,19,25,32H,3-4,11,16H2,1-2H3,(H,29,30)
InChIKeyBNMHAFOGEFUKGR-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.58
Rot. Bonds4

About [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone

[2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone (PubChem CID 44523876) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone
PubChem CID44523876
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name[2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(C(=O)N5CCCCC5C(C)O)cc4)c3)nc12
InChIInChI=1S/C28H29N3O2/c1-18-7-5-10-24-26(18)30-27(29-24)23-9-6-8-22(17-23)20-12-14-21(15-13-20)28(33)31-16-4-3-11-25(31)19(2)32/h5-10,12-15,17,19,25,32H,3-4,11,16H2,1-2H3,(H,29,30)
InChIKeyBNMHAFOGEFUKGR-UHFFFAOYSA-N
XLogP5.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone?
The IUPAC name of [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone (CID 44523876) is [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone.
What is the SMILES notation for [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone?
The canonical SMILES for [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone is Cc1cccc2[nH]c(-c3cccc(-c4ccc(C(=O)N5CCCCC5C(C)O)cc4)c3)nc12.
What is the InChIKey of [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone?
The InChIKey is BNMHAFOGEFUKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18-7-5-10-24-26(18)30-27(29-24)23-9-6-8-22(17-23)20-12-14-21(15-13-20)28(33)31-16-4-3-11-25(31)19(2)32/h5-10,12-15,17,19,25,32H,3-4,11,16H2,1-2H3,(H,29,30).
What are the key properties of [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone?
[2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone has a molecular weight of 439.56 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyethyl)piperidin-1-yl]-[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methanone is sourced from PubChem (CID 44523876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).