4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile

C16H31N3O — CID 107394656

IUPAC4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCOC1(C)CCCN(C(C)CC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C16H31N3O/c1-13(2)18-15(4,11-17)10-14(3)19-9-7-8-16(5,12-19)20-6/h13-14,18H,7-10,12H2,1-6H3
InChIKeyZBHHSYQNOKYLIU-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.55
Rot. Bonds6

About 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile

4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 107394656) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID107394656
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCOC1(C)CCCN(C(C)CC(C)(C#N)NC(C)C)C1
InChIInChI=1S/C16H31N3O/c1-13(2)18-15(4,11-17)10-14(3)19-9-7-8-16(5,12-19)20-6/h13-14,18H,7-10,12H2,1-6H3
InChIKeyZBHHSYQNOKYLIU-UHFFFAOYSA-N
XLogP2.55
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 107394689
4-(4,4-diethylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64726725
4-(4-methoxypiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64727272
4-(4-ethylpiperazin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64699341
4-(4,4-dimethylpiperidin-1-yl)-2-(ethylamino)-2-methylpentanenitrile
CID 64726920
6-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(methylamino)hexanenitrile
CID 107394621
4-(azepan-1-yl)-2-(ethylamino)-2-methylpentanenitrile
CID 64697350
4-(8-azaspiro[4.5]decan-8-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 64726925
5-(4,4-dimethylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 55157283
4-(dimethylamino)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64727261
2-methyl-2-(propylamino)-4-(3,3,4-trimethylpiperazin-1-yl)pentanenitrile
CID 64726331
2-(3-methoxy-3-methylpiperidin-1-yl)acetonitrile
CID 107392603

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 107394656) is 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile is COC1(C)CCCN(C(C)CC(C)(C#N)NC(C)C)C1.
What is the InChIKey of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is ZBHHSYQNOKYLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-13(2)18-15(4,11-17)10-14(3)19-9-7-8-16(5,12-19)20-6/h13-14,18H,7-10,12H2,1-6H3.
What are the key properties of 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 281.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 107394656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).