N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide

C13H22N4O — CID 51099951

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide
SMILESCCCN(CC#N)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C13H22N4O/c1-5-7-17(8-6-14)9-12(18)16-13(4,10-15)11(2)3/h11H,5,7-9H2,1-4H3,(H,16,18)
InChIKeyIPKYVNMQRKVAJR-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.28
Rot. Bonds7

About N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide

N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide (PubChem CID 51099951) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide
PubChem CID51099951
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide
SMILESCCCN(CC#N)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C13H22N4O/c1-5-7-17(8-6-14)9-12(18)16-13(4,10-15)11(2)3/h11H,5,7-9H2,1-4H3,(H,16,18)
InChIKeyIPKYVNMQRKVAJR-UHFFFAOYSA-N
XLogP1.28
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide (CID 51099951) is N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide is CCCN(CC#N)CC(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide?
The InChIKey is IPKYVNMQRKVAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-5-7-17(8-6-14)9-12(18)16-13(4,10-15)11(2)3/h11H,5,7-9H2,1-4H3,(H,16,18).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide has a molecular weight of 250.35 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[cyanomethyl(propyl)amino]acetamide is sourced from PubChem (CID 51099951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).