3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol

C25H27N3O2 — CID 118515997

IUPAC3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol
SMILESCCn1c(C(O)(c2ccccc2)c2ncccc2C)nc2ccc(CCCO)cc21
InChIInChI=1S/C25H27N3O2/c1-3-28-22-17-19(10-8-16-29)13-14-21(22)27-24(28)25(30,20-11-5-4-6-12-20)23-18(2)9-7-15-26-23/h4-7,9,11-15,17,29-30H,3,8,10,16H2,1-2H3
InChIKeyJWMCJEAICHMDTE-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.97
Rot. Bonds7

About 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol

3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol (PubChem CID 118515997) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol
PubChem CID118515997
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol
SMILESCCn1c(C(O)(c2ccccc2)c2ncccc2C)nc2ccc(CCCO)cc21
InChIInChI=1S/C25H27N3O2/c1-3-28-22-17-19(10-8-16-29)13-14-21(22)27-24(28)25(30,20-11-5-4-6-12-20)23-18(2)9-7-15-26-23/h4-7,9,11-15,17,29-30H,3,8,10,16H2,1-2H3
InChIKeyJWMCJEAICHMDTE-UHFFFAOYSA-N
XLogP3.97
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol?
The IUPAC name of 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol (CID 118515997) is 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol?
The canonical SMILES for 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol is CCn1c(C(O)(c2ccccc2)c2ncccc2C)nc2ccc(CCCO)cc21.
What is the InChIKey of 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol?
The InChIKey is JWMCJEAICHMDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-3-28-22-17-19(10-8-16-29)13-14-21(22)27-24(28)25(30,20-11-5-4-6-12-20)23-18(2)9-7-15-26-23/h4-7,9,11-15,17,29-30H,3,8,10,16H2,1-2H3.
What are the key properties of 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol?
3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol has a molecular weight of 401.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-2-[hydroxy-(3-methyl-2-pyridinyl)-phenylmethyl]benzimidazol-5-yl]propan-1-ol is sourced from PubChem (CID 118515997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).