3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride

C23H28ClN3O — CID 10363454

IUPAC3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride
SMILESCc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2[nH]1.Cl
InChIInChI=1S/C23H27N3O.ClH/c1-17-24-21-9-8-20(15-22(21)25-17)23(27)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19;/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,25);1H
InChIKeyXOBGMEDGRLSZNV-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.17
Rot. Bonds6

About 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride

3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride (PubChem CID 10363454) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride
PubChem CID10363454
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride
SMILESCc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2[nH]1.Cl
InChIInChI=1S/C23H27N3O.ClH/c1-17-24-21-9-8-20(15-22(21)25-17)23(27)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19;/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,25);1H
InChIKeyXOBGMEDGRLSZNV-UHFFFAOYSA-N
XLogP5.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride (CID 10363454) is 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride is Cc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2[nH]1.Cl.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
The InChIKey is XOBGMEDGRLSZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.ClH/c1-17-24-21-9-8-20(15-22(21)25-17)23(27)10-7-18-11-13-26(14-12-18)16-19-5-3-2-4-6-19;/h2-6,8-9,15,18H,7,10-14,16H2,1H3,(H,24,25);1H.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride?
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 10363454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).