3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one

C21H25N3O — CID 12972134

IUPAC3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C[C@@H]1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C21H25N3O/c25-21-22-19-10-4-5-11-20(19)24(21)16-18-9-6-13-23(15-18)14-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,22,25)/t18-/m1/s1
InChIKeyDFLLRBCQGAJEPE-GOSISDBHSA-N
MW335.45 g/mol
LogP3.28
Rot. Bonds5

About 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one

3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one (PubChem CID 12972134) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one
PubChem CID12972134
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C[C@@H]1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C21H25N3O/c25-21-22-19-10-4-5-11-20(19)24(21)16-18-9-6-13-23(15-18)14-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,22,25)/t18-/m1/s1
InChIKeyDFLLRBCQGAJEPE-GOSISDBHSA-N
XLogP3.28
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 159921530
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
[(3R)-1-(2-phenylethyl)piperidin-3-yl]methanamine
CID 7219815
[1-(2-phenylethyl)piperidin-3-yl]methanamine
CID 6484148
3-[[1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-3-yl]methyl]-1H-benzimidazol-2-one
CID 54026505
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637
3-[3-(4-benzylpiperidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 10427916
6-methyl-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207368
3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
5-fluoro-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208118
4-methyl-2-oxo-1-[[1-(2-phenylethyl)piperidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 170511886

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one (CID 12972134) is 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C[C@@H]1CCCN(CCc2ccccc2)C1.
What is the InChIKey of 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one?
The InChIKey is DFLLRBCQGAJEPE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O/c25-21-22-19-10-4-5-11-20(19)24(21)16-18-9-6-13-23(15-18)14-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,22,25)/t18-/m1/s1.
What are the key properties of 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one?
3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one has a molecular weight of 335.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 12972134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).