3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one

C25H31N3O — CID 10110914

IUPAC3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one
SMILESCCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C25H31N3O/c1-3-28-19(2)26-23-17-22(10-11-24(23)28)25(29)12-9-20-13-15-27(16-14-20)18-21-7-5-4-6-8-21/h4-8,10-11,17,20H,3,9,12-16,18H2,1-2H3
InChIKeyNMPLPABDEKPABN-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.24
Rot. Bonds7

About 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one

3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one (PubChem CID 10110914) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one
PubChem CID10110914
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one
SMILESCCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21
InChIInChI=1S/C25H31N3O/c1-3-28-19(2)26-23-17-22(10-11-24(23)28)25(29)12-9-20-13-15-27(16-14-20)18-21-7-5-4-6-8-21/h4-8,10-11,17,20H,3,9,12-16,18H2,1-2H3
InChIKeyNMPLPABDEKPABN-UHFFFAOYSA-N
XLogP5.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one (CID 10110914) is 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one is CCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one?
The InChIKey is NMPLPABDEKPABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-3-28-19(2)26-23-17-22(10-11-24(23)28)25(29)12-9-20-13-15-27(16-14-20)18-21-7-5-4-6-8-21/h4-8,10-11,17,20H,3,9,12-16,18H2,1-2H3.
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one?
3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one has a molecular weight of 389.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-(1-ethyl-2-methylbenzimidazol-5-yl)propan-1-one is sourced from PubChem (CID 10110914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).