N-(2-butan-2-ylphenyl)-2-isocyanoacetamide

C13H16N2O — CID 108814877

IUPACN-(2-butan-2-ylphenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccccc1C(C)CC
InChIInChI=1S/C13H16N2O/c1-4-10(2)11-7-5-6-8-12(11)15-13(16)9-14-3/h5-8,10H,4,9H2,1-2H3,(H,15,16)
InChIKeyDKOXFRGYSHKLKV-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.06
Rot. Bonds4

About N-(2-butan-2-ylphenyl)-2-isocyanoacetamide

N-(2-butan-2-ylphenyl)-2-isocyanoacetamide (PubChem CID 108814877) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-isocyanoacetamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-isocyanoacetamide
PubChem CID108814877
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(2-butan-2-ylphenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccccc1C(C)CC
InChIInChI=1S/C13H16N2O/c1-4-10(2)11-7-5-6-8-12(11)15-13(16)9-14-3/h5-8,10H,4,9H2,1-2H3,(H,15,16)
InChIKeyDKOXFRGYSHKLKV-UHFFFAOYSA-N
XLogP3.06
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-butan-2-ylphenyl)-2-isocyanoacetamide 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-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
N-[2-[(2S)-butan-2-yl]phenyl]-3,3-dimethylbutanamide
CID 94840429
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
N-(2-butan-2-ylphenyl)prop-2-enamide
CID 60778016
N-(2-butan-2-ylphenyl)-3-chloro-2-methylpropanamide
CID 55110758
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 1122525
3-(2-butan-2-ylphenyl)-1,1-dimethylurea
CID 2974418
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
2-benzylsulfanyl-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 889563
N-(2-butan-2-ylphenyl)-2-(2-methoxyphenyl)acetamide
CID 3725070
N-(2-butan-2-ylphenyl)-3-phenylsulfanylpropanamide
CID 17381777
N-[2-[(2S)-butan-2-yl]phenyl]-2-thiophen-2-ylacetamide
CID 7299999

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-isocyanoacetamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-isocyanoacetamide (CID 108814877) is N-(2-butan-2-ylphenyl)-2-isocyanoacetamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-isocyanoacetamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-isocyanoacetamide is [C-]#[N+]CC(=O)Nc1ccccc1C(C)CC.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-isocyanoacetamide?
The InChIKey is DKOXFRGYSHKLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-10(2)11-7-5-6-8-12(11)15-13(16)9-14-3/h5-8,10H,4,9H2,1-2H3,(H,15,16).
What are the key properties of N-(2-butan-2-ylphenyl)-2-isocyanoacetamide?
N-(2-butan-2-ylphenyl)-2-isocyanoacetamide has a molecular weight of 216.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-isocyanoacetamide is sourced from PubChem (CID 108814877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).