5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

C28H36ClN3O3 — CID 17123342

IUPAC5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C.Cl
InChIInChI=1S/C28H35N3O3.ClH/c1-30-23-6-4-19(11-24(23)31(2)27(30)32)17-34-25-7-5-18(12-26(25)33-3)16-29-28-13-20-8-21(14-28)10-22(9-20)15-28;/h4-7,11-12,20-22,29H,8-10,13-17H2,1-3H3;1H
InChIKeyWEHKVFPXIICDHJ-UHFFFAOYSA-N
MW498.07 g/mol
LogP4.94
Rot. Bonds7

About 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride

5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 17123342) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
PubChem CID17123342
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC Name5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCOc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C.Cl
InChIInChI=1S/C28H35N3O3.ClH/c1-30-23-6-4-19(11-24(23)31(2)27(30)32)17-34-25-7-5-18(12-26(25)33-3)16-29-28-13-20-8-21(14-28)10-22(9-20)15-28;/h4-7,11-12,20-22,29H,8-10,13-17H2,1-3H3;1H
InChIKeyWEHKVFPXIICDHJ-UHFFFAOYSA-N
XLogP4.94
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The IUPAC name of 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 17123342) is 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is COc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C.Cl.
What is the InChIKey of 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The InChIKey is WEHKVFPXIICDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3.ClH/c1-30-23-6-4-19(11-24(23)31(2)27(30)32)17-34-25-7-5-18(12-26(25)33-3)16-29-28-13-20-8-21(14-28)10-22(9-20)15-28;/h4-7,11-12,20-22,29H,8-10,13-17H2,1-3H3;1H.
What are the key properties of 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 498.07 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-adamantylamino)methyl]-2-methoxyphenoxy]methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 17123342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).