N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide

C12H21N3O — CID 63626076

IUPACN-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C12H21N3O/c1-10(2)9-12(16)14-11-3-6-15(7-4-11)8-5-13/h10-11H,3-4,6-9H2,1-2H3,(H,14,16)
InChIKeyUJFBAUKGEAZBCE-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.14
Rot. Bonds4

About N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide

N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide (PubChem CID 63626076) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide
PubChem CID63626076
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC1CCN(CC#N)CC1
InChIInChI=1S/C12H21N3O/c1-10(2)9-12(16)14-11-3-6-15(7-4-11)8-5-13/h10-11H,3-4,6-9H2,1-2H3,(H,14,16)
InChIKeyUJFBAUKGEAZBCE-UHFFFAOYSA-N
XLogP1.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethyl)piperidin-4-yl]-2-propan-2-yloxyacetamide
CID 112690099
1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea
CID 78948240
N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 156532471
N-[1-(cyanomethyl)piperidin-4-yl]-2-propylpentanamide
CID 115532353
N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide
CID 156532691
N-cyclohexyl-3-methylbutanamide;methane
CID 161464891
N-[1-(cyanomethyl)piperidin-4-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79208845
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-methylbutanamide
CID 110820033
N-[1-(cyanomethyl)piperidin-4-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79673254
2-methylpropyl 4-(3-methylbutanoylamino)piperidine-1-carboxylate
CID 108559419
2-(2-chlorophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]acetamide
CID 63626961
N-[1-(2-methylpropyl)piperidin-4-yl]propanamide
CID 71193586

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide?
The IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide (CID 63626076) is N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide is CC(C)CC(=O)NC1CCN(CC#N)CC1.
What is the InChIKey of N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide?
The InChIKey is UJFBAUKGEAZBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-10(2)9-12(16)14-11-3-6-15(7-4-11)8-5-13/h10-11H,3-4,6-9H2,1-2H3,(H,14,16).
What are the key properties of N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide?
N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide has a molecular weight of 223.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 63626076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).