3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol

C24H31N3O2 — CID 155546667

IUPAC3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol
SMILESOCCC(NCc1nc2c(OCC3CCCCC3)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C24H31N3O2/c28-15-14-20(19-10-5-2-6-11-19)25-16-23-26-21-12-7-13-22(24(21)27-23)29-17-18-8-3-1-4-9-18/h2,5-7,10-13,18,20,25,28H,1,3-4,8-9,14-17H2,(H,26,27)
InChIKeyGSIWRAFOEAVFHN-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.74
Rot. Bonds9

About 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol

3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol (PubChem CID 155546667) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol
PubChem CID155546667
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol
SMILESOCCC(NCc1nc2c(OCC3CCCCC3)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C24H31N3O2/c28-15-14-20(19-10-5-2-6-11-19)25-16-23-26-21-12-7-13-22(24(21)27-23)29-17-18-8-3-1-4-9-18/h2,5-7,10-13,18,20,25,28H,1,3-4,8-9,14-17H2,(H,26,27)
InChIKeyGSIWRAFOEAVFHN-UHFFFAOYSA-N
XLogP4.74
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol?
The IUPAC name of 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol (CID 155546667) is 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol?
The canonical SMILES for 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol is OCCC(NCc1nc2c(OCC3CCCCC3)cccc2[nH]1)c1ccccc1.
What is the InChIKey of 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol?
The InChIKey is GSIWRAFOEAVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-15-14-20(19-10-5-2-6-11-19)25-16-23-26-21-12-7-13-22(24(21)27-23)29-17-18-8-3-1-4-9-18/h2,5-7,10-13,18,20,25,28H,1,3-4,8-9,14-17H2,(H,26,27).
What are the key properties of 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol?
3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol has a molecular weight of 393.53 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclohexylmethoxy)-1H-benzimidazol-2-yl]methylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 155546667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).