1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one

C18H21N3O2 — CID 25253914

IUPAC1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one
SMILESCNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C)c2ccccc21
InChIInChI=1S/C18H21N3O2/c1-19-12-16(22)17(13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20(2)18(21)23/h3-11,16-17,19,22H,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyWFCCOUNTGTUDOI-SJORKVTESA-N
MW311.38 g/mol
LogP1.51
Rot. Bonds5

About 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one

1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one (PubChem CID 25253914) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one
PubChem CID25253914
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one
SMILESCNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C)c2ccccc21
InChIInChI=1S/C18H21N3O2/c1-19-12-16(22)17(13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20(2)18(21)23/h3-11,16-17,19,22H,12H2,1-2H3/t16-,17+/m1/s1
InChIKeyWFCCOUNTGTUDOI-SJORKVTESA-N
XLogP1.51
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one (CID 25253914) is 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one is CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C)c2ccccc21.
What is the InChIKey of 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one?
The InChIKey is WFCCOUNTGTUDOI-SJORKVTESA-N. The full InChI is InChI=1S/C18H21N3O2/c1-19-12-16(22)17(13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20(2)18(21)23/h3-11,16-17,19,22H,12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one?
1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one has a molecular weight of 311.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-hydroxy-3-(methylamino)-1-phenylpropyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 25253914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).