N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide

C12H21N3O2 — CID 18316717

IUPACN'-(1-cyano-3-methylbutyl)-2-methylpentanediamide
SMILESCC(C)CC(C#N)NC(=O)CCC(C)C(N)=O
InChIInChI=1S/C12H21N3O2/c1-8(2)6-10(7-13)15-11(16)5-4-9(3)12(14)17/h8-10H,4-6H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyVNKZMMXIHHNZFY-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.94
Rot. Bonds7

About N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide

N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide (PubChem CID 18316717) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide.

Molecular Properties

Compound NameN'-(1-cyano-3-methylbutyl)-2-methylpentanediamide
PubChem CID18316717
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN'-(1-cyano-3-methylbutyl)-2-methylpentanediamide
SMILESCC(C)CC(C#N)NC(=O)CCC(C)C(N)=O
InChIInChI=1S/C12H21N3O2/c1-8(2)6-10(7-13)15-11(16)5-4-9(3)12(14)17/h8-10H,4-6H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyVNKZMMXIHHNZFY-UHFFFAOYSA-N
XLogP0.94
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-cyano-3-methylbutyl]-4-methylpentanamide
CID 95302946
N',2-dimethylpentanediamide
CID 21268064
N-(1-cyano-3-methylbutyl)-3-phenylpropanamide
CID 112511365
N-[(1R)-1-cyano-3-methylbutyl]-2-(4-fluorophenyl)acetamide
CID 94689384
N-(1-cyano-3-methylbutyl)-2,2-dimethylpropanamide
CID 82125860
2-(4-chlorophenyl)-N-[(1S)-1-cyano-3-methylbutyl]acetamide
CID 94694538
2-methylpentanediamide
CID 19688970
(2R)-2-methylpentanediamide
CID 90202517
N-(1-cyano-3-methylbutyl)-2-(4-methoxyphenyl)acetamide
CID 112511596
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
N-(1-amino-1-oxopropan-2-yl)-4-methylpentanamide
CID 88911666
2-(methanidylamino)-4-methylpentanenitrile;uranium
CID 155743178

Frequently Asked Questions

What is the IUPAC name of N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide?
The IUPAC name of N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide (CID 18316717) is N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide.
What is the SMILES notation for N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide?
The canonical SMILES for N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide is CC(C)CC(C#N)NC(=O)CCC(C)C(N)=O.
What is the InChIKey of N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide?
The InChIKey is VNKZMMXIHHNZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)6-10(7-13)15-11(16)5-4-9(3)12(14)17/h8-10H,4-6H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide?
N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide has a molecular weight of 239.32 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-cyano-3-methylbutyl)-2-methylpentanediamide is sourced from PubChem (CID 18316717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).