2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol

C29H39N3O2 — CID 25207948

IUPAC2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol
SMILESCC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C29H39N3O2/c1-29(16-7-3-2-4-8-17-29)31-18-14-24(15-19-31)32-27-13-6-5-12-26(27)30-28(32)23-10-9-11-25(22-23)34-21-20-33/h5-6,9-13,22,24,33H,2-4,7-8,14-21H2,1H3
InChIKeyLQDNZHDYOIKMCY-UHFFFAOYSA-N
MW461.65 g/mol
LogP6.21
Rot. Bonds6

About 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol

2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol (PubChem CID 25207948) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol
PubChem CID25207948
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol
SMILESCC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C29H39N3O2/c1-29(16-7-3-2-4-8-17-29)31-18-14-24(15-19-31)32-27-13-6-5-12-26(27)30-28(32)23-10-9-11-25(22-23)34-21-20-33/h5-6,9-13,22,24,33H,2-4,7-8,14-21H2,1H3
InChIKeyLQDNZHDYOIKMCY-UHFFFAOYSA-N
XLogP6.21
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol (CID 25207948) is 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol is CC1(N2CCC(n3c(-c4cccc(OCCO)c4)nc4ccccc43)CC2)CCCCCCC1.
What is the InChIKey of 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol?
The InChIKey is LQDNZHDYOIKMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-29(16-7-3-2-4-8-17-29)31-18-14-24(15-19-31)32-27-13-6-5-12-26(27)30-28(32)23-10-9-11-25(22-23)34-21-20-33/h5-6,9-13,22,24,33H,2-4,7-8,14-21H2,1H3.
What are the key properties of 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol?
2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol has a molecular weight of 461.65 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[1-(1-methylcyclooctyl)piperidin-4-yl]benzimidazol-2-yl]phenoxy]ethanol is sourced from PubChem (CID 25207948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).