4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile

C21H23N5O — CID 155143026

IUPAC4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
SMILESCOc1ccc2nc(N3CCCC(N)C3)n(Cc3ccc(C#N)cc3)c2c1
InChIInChI=1S/C21H23N5O/c1-27-18-8-9-19-20(11-18)26(13-16-6-4-15(12-22)5-7-16)21(24-19)25-10-2-3-17(23)14-25/h4-9,11,17H,2-3,10,13-14,23H2,1H3
InChIKeyMVTVYEYKURTDCD-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.89
Rot. Bonds4

About 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile

4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile (PubChem CID 155143026) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
PubChem CID155143026
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile
SMILESCOc1ccc2nc(N3CCCC(N)C3)n(Cc3ccc(C#N)cc3)c2c1
InChIInChI=1S/C21H23N5O/c1-27-18-8-9-19-20(11-18)26(13-16-6-4-15(12-22)5-7-16)21(24-19)25-10-2-3-17(23)14-25/h4-9,11,17H,2-3,10,13-14,23H2,1H3
InChIKeyMVTVYEYKURTDCD-UHFFFAOYSA-N
XLogP2.89
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 155143219
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
[2-(3-aminopiperidin-1-yl)-3-[(4-fluorophenyl)methyl]benzimidazol-5-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 11848956
(3S)-1-[1-[(4-isocyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155619552
1-[1-[(4-chloro-3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-3-amine
CID 155142908
(3R)-1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]piperidin-3-amine
CID 95387512
1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-ol
CID 71648335
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
5-[[2-(3-aminopiperidin-1-yl)benzimidazol-1-yl]methyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 155143074
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-1-[(5-methoxypyrimidin-2-yl)methyl]benzimidazole-5-carbonitrile
CID 154635639
4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
CID 155143042

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile (CID 155143026) is 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile is COc1ccc2nc(N3CCCC(N)C3)n(Cc3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile?
The InChIKey is MVTVYEYKURTDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-27-18-8-9-19-20(11-18)26(13-16-6-4-15(12-22)5-7-16)21(24-19)25-10-2-3-17(23)14-25/h4-9,11,17H,2-3,10,13-14,23H2,1H3.
What are the key properties of 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile?
4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 155143026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).