N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide

C12H16N4O — CID 43617058

IUPACN-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide
SMILESCN(C)c1ccc(NCC(=O)NCC#N)cc1
InChIInChI=1S/C12H16N4O/c1-16(2)11-5-3-10(4-6-11)15-9-12(17)14-8-7-13/h3-6,15H,8-9H2,1-2H3,(H,14,17)
InChIKeyUIPQVAXGSNGDJX-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.80
Rot. Bonds5

About N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide

N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide (PubChem CID 43617058) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide
PubChem CID43617058
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide
SMILESCN(C)c1ccc(NCC(=O)NCC#N)cc1
InChIInChI=1S/C12H16N4O/c1-16(2)11-5-3-10(4-6-11)15-9-12(17)14-8-7-13/h3-6,15H,8-9H2,1-2H3,(H,14,17)
InChIKeyUIPQVAXGSNGDJX-UHFFFAOYSA-N
XLogP0.80
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-(4-phenylanilino)acetamide
CID 62254224
2-[4-(dimethylamino)anilino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995317
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)acetamide
CID 7559879
2-[4-(dimethylamino)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 108997892
2-[4-(dimethylamino)anilino]-N-(pyridin-4-ylmethyl)acetamide
CID 108999838
2-[4-(dimethylamino)anilino]-N-(3-methylbutan-2-yl)acetamide
CID 60685378
2-[4-(dimethylamino)anilino]-N-pentan-3-ylacetamide
CID 60685338
N-(cyanomethyl)-2-(4-morpholin-4-ylanilino)acetamide
CID 63180100
2-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]acetamide
CID 108994738
2-[4-(dimethylamino)anilino]-N-ethyl-N-methylacetamide
CID 43617050
methyl 2-[[2-[4-(dimethylamino)anilino]acetyl]amino]benzoate
CID 109010084

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide?
The IUPAC name of N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide (CID 43617058) is N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide?
The canonical SMILES for N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide is CN(C)c1ccc(NCC(=O)NCC#N)cc1.
What is the InChIKey of N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide?
The InChIKey is UIPQVAXGSNGDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-16(2)11-5-3-10(4-6-11)15-9-12(17)14-8-7-13/h3-6,15H,8-9H2,1-2H3,(H,14,17).
What are the key properties of N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide?
N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide has a molecular weight of 232.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[4-(dimethylamino)anilino]acetamide is sourced from PubChem (CID 43617058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).