N-(cyanomethyl)-2-(octan-2-ylamino)acetamide

C12H23N3O — CID 61476793

IUPACN-(cyanomethyl)-2-(octan-2-ylamino)acetamide
SMILESCCCCCCC(C)NCC(=O)NCC#N
InChIInChI=1S/C12H23N3O/c1-3-4-5-6-7-11(2)15-10-12(16)14-9-8-13/h11,15H,3-7,9-10H2,1-2H3,(H,14,16)
InChIKeyUBBSKFXFHSUTLL-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.57
Rot. Bonds9

About N-(cyanomethyl)-2-(octan-2-ylamino)acetamide

N-(cyanomethyl)-2-(octan-2-ylamino)acetamide (PubChem CID 61476793) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(octan-2-ylamino)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(octan-2-ylamino)acetamide
PubChem CID61476793
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-(cyanomethyl)-2-(octan-2-ylamino)acetamide
SMILESCCCCCCC(C)NCC(=O)NCC#N
InChIInChI=1S/C12H23N3O/c1-3-4-5-6-7-11(2)15-10-12(16)14-9-8-13/h11,15H,3-7,9-10H2,1-2H3,(H,14,16)
InChIKeyUBBSKFXFHSUTLL-UHFFFAOYSA-N
XLogP1.57
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-2-(octan-2-ylamino)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-2-(hexan-2-ylamino)acetamide
CID 62199849
N-(cyanomethyl)-2-(4-methylpentan-2-ylamino)acetamide
CID 43372205
N-(cyanomethyl)decanamide
CID 62399737
2-(1-cyanopropan-2-ylamino)-N-propylacetamide
CID 60913977
2-(hexan-2-ylamino)-N-prop-2-enylacetamide
CID 115923519
N-dodecan-2-ylpropanamide
CID 174988669
N-(cyanomethyl)-2-(1-hydroxybutan-2-ylamino)acetamide
CID 43499785
N,N-diethyl-2-(heptan-2-ylamino)acetamide
CID 60688008
N-(cyanomethyl)pentanamide;hydrochloride
CID 141008965
2-cyano-N-[(2R)-hexan-2-yl]acetamide
CID 94372249
2-(heptan-2-ylamino)-N-methyl-N-propan-2-ylacetamide
CID 60688139
N-(2-methoxyethyl)-3-(octan-2-ylamino)propanamide
CID 115712027

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(octan-2-ylamino)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(octan-2-ylamino)acetamide (CID 61476793) is N-(cyanomethyl)-2-(octan-2-ylamino)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(octan-2-ylamino)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(octan-2-ylamino)acetamide is CCCCCCC(C)NCC(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-(octan-2-ylamino)acetamide?
The InChIKey is UBBSKFXFHSUTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-3-4-5-6-7-11(2)15-10-12(16)14-9-8-13/h11,15H,3-7,9-10H2,1-2H3,(H,14,16).
What are the key properties of N-(cyanomethyl)-2-(octan-2-ylamino)acetamide?
N-(cyanomethyl)-2-(octan-2-ylamino)acetamide has a molecular weight of 225.34 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(octan-2-ylamino)acetamide is sourced from PubChem (CID 61476793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).