2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol

C27H29N3O — CID 140585275

IUPAC2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol
SMILESCn1c(-c2ccccc2O)nc2ccc(CC3(C)CCN(c4ccccc4)CC3)cc21
InChIInChI=1S/C27H29N3O/c1-27(14-16-30(17-15-27)21-8-4-3-5-9-21)19-20-12-13-23-24(18-20)29(2)26(28-23)22-10-6-7-11-25(22)31/h3-13,18,31H,14-17,19H2,1-2H3
InChIKeySZEFEYJOEZKGQL-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.80
Rot. Bonds4

About 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol

2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol (PubChem CID 140585275) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol
PubChem CID140585275
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol
SMILESCn1c(-c2ccccc2O)nc2ccc(CC3(C)CCN(c4ccccc4)CC3)cc21
InChIInChI=1S/C27H29N3O/c1-27(14-16-30(17-15-27)21-8-4-3-5-9-21)19-20-12-13-23-24(18-20)29(2)26(28-23)22-10-6-7-11-25(22)31/h3-13,18,31H,14-17,19H2,1-2H3
InChIKeySZEFEYJOEZKGQL-UHFFFAOYSA-N
XLogP5.80
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol (CID 140585275) is 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol is Cn1c(-c2ccccc2O)nc2ccc(CC3(C)CCN(c4ccccc4)CC3)cc21.
What is the InChIKey of 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol?
The InChIKey is SZEFEYJOEZKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-27(14-16-30(17-15-27)21-8-4-3-5-9-21)19-20-12-13-23-24(18-20)29(2)26(28-23)22-10-6-7-11-25(22)31/h3-13,18,31H,14-17,19H2,1-2H3.
What are the key properties of 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol?
2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol has a molecular weight of 411.55 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-6-[(4-methyl-1-phenylpiperidin-4-yl)methyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140585275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).