2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol

C25H33N3O — CID 70313269

IUPAC2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol
SMILESCC(C)n1c(CN2CCC(CCCc3ccccc3O)CC2)nc2ccccc21
InChIInChI=1S/C25H33N3O/c1-19(2)28-23-12-5-4-11-22(23)26-25(28)18-27-16-14-20(15-17-27)8-7-10-21-9-3-6-13-24(21)29/h3-6,9,11-13,19-20,29H,7-8,10,14-18H2,1-2H3
InChIKeyDDTZPAJBGYKXBH-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.56
Rot. Bonds7

About 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol

2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol (PubChem CID 70313269) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol.

Molecular Properties

Compound Name2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol
PubChem CID70313269
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol
SMILESCC(C)n1c(CN2CCC(CCCc3ccccc3O)CC2)nc2ccccc21
InChIInChI=1S/C25H33N3O/c1-19(2)28-23-12-5-4-11-22(23)26-25(28)18-27-16-14-20(15-17-27)8-7-10-21-9-3-6-13-24(21)29/h3-6,9,11-13,19-20,29H,7-8,10,14-18H2,1-2H3
InChIKeyDDTZPAJBGYKXBH-UHFFFAOYSA-N
XLogP5.56
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol?
The IUPAC name of 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol (CID 70313269) is 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol.
What is the SMILES notation for 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol?
The canonical SMILES for 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol is CC(C)n1c(CN2CCC(CCCc3ccccc3O)CC2)nc2ccccc21.
What is the InChIKey of 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol?
The InChIKey is DDTZPAJBGYKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19(2)28-23-12-5-4-11-22(23)26-25(28)18-27-16-14-20(15-17-27)8-7-10-21-9-3-6-13-24(21)29/h3-6,9,11-13,19-20,29H,7-8,10,14-18H2,1-2H3.
What are the key properties of 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol?
2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol has a molecular weight of 391.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]propyl]phenol is sourced from PubChem (CID 70313269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).