3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile

C17H23N3O — CID 66996980

IUPAC3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
SMILESCC1CCN(C(=O)C(N)CCc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H23N3O/c1-13-7-9-20(10-8-13)17(21)16(19)6-5-14-3-2-4-15(11-14)12-18/h2-4,11,13,16H,5-10,19H2,1H3
InChIKeyBVTRMBSNJVARNL-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.08
Rot. Bonds4

About 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile

3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile (PubChem CID 66996980) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
PubChem CID66996980
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
SMILESCC1CCN(C(=O)C(N)CCc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H23N3O/c1-13-7-9-20(10-8-13)17(21)16(19)6-5-14-3-2-4-15(11-14)12-18/h2-4,11,13,16H,5-10,19H2,1H3
InChIKeyBVTRMBSNJVARNL-UHFFFAOYSA-N
XLogP2.08
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-2-amino-3-(4-ethylpiperidin-1-yl)-3-oxopropyl]benzonitrile
CID 59059815
2-amino-4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;ethane
CID 143898395
2-amino-4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 66997528
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692
1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-4-carboxylic acid
CID 104984119
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)-4-phenylbutan-1-one
CID 104983889
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
2-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 114928192
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113180832
(2S)-2-amino-1-[4-(3-methylbutoxy)piperidin-1-yl]-4-phenylbutan-1-one
CID 155955397

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile?
The IUPAC name of 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile (CID 66996980) is 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile.
What is the SMILES notation for 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile?
The canonical SMILES for 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile is CC1CCN(C(=O)C(N)CCc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile?
The InChIKey is BVTRMBSNJVARNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-7-9-20(10-8-13)17(21)16(19)6-5-14-3-2-4-15(11-14)12-18/h2-4,11,13,16H,5-10,19H2,1H3.
What are the key properties of 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile?
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile is sourced from PubChem (CID 66996980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).