N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide

C12H15N3O — CID 82113908

IUPACN-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C#N)c1ccccn1
InChIInChI=1S/C12H15N3O/c1-9(2)7-12(16)15-11(8-13)10-5-3-4-6-14-10/h3-6,9,11H,7H2,1-2H3,(H,15,16)
InChIKeyCGJJEZRZXNWAKX-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.81
Rot. Bonds4

About N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide

N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide (PubChem CID 82113908) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide
PubChem CID82113908
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C#N)c1ccccn1
InChIInChI=1S/C12H15N3O/c1-9(2)7-12(16)15-11(8-13)10-5-3-4-6-14-10/h3-6,9,11H,7H2,1-2H3,(H,15,16)
InChIKeyCGJJEZRZXNWAKX-UHFFFAOYSA-N
XLogP1.81
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano(pyridin-2-yl)methyl]-2,2-dimethylpropanamide
CID 82113909
3-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]butanamide
CID 36947465
3-amino-N-(1-pyridin-2-ylethyl)butanamide;dihydrochloride
CID 119830348
N-[cyano(pyridin-2-yl)methyl]-3-methoxybenzamide
CID 82122992
3-methyl-5-oxo-5-[[(1S)-1-pyridin-2-ylethyl]amino]pentanoic acid
CID 81399842
N-[cyano(pyridin-2-yl)methyl]-3-fluorobenzamide
CID 82120265
N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 59509331
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
2-bromo-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 81401514
[cyano(pyridin-2-yl)methyl] methyl carbonate
CID 11252507
2-(propan-2-ylamino)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 81407440
4-amino-3-methoxy-N-[(1S)-1-pyridin-2-ylethyl]butanamide
CID 103156393

Frequently Asked Questions

What is the IUPAC name of N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide?
The IUPAC name of N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide (CID 82113908) is N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide is CC(C)CC(=O)NC(C#N)c1ccccn1.
What is the InChIKey of N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide?
The InChIKey is CGJJEZRZXNWAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(2)7-12(16)15-11(8-13)10-5-3-4-6-14-10/h3-6,9,11H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide?
N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide has a molecular weight of 217.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(pyridin-2-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 82113908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).