N-[4-(diethylamino)phenyl]-2-isocyanoacetamide

C13H17N3O — CID 108814829

IUPACN-[4-(diethylamino)phenyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C13H17N3O/c1-4-16(5-2)12-8-6-11(7-9-12)15-13(17)10-14-3/h6-9H,4-5,10H2,1-2H3,(H,15,17)
InChIKeyBUOOAFDHZFFCDZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.39
Rot. Bonds5

About N-[4-(diethylamino)phenyl]-2-isocyanoacetamide

N-[4-(diethylamino)phenyl]-2-isocyanoacetamide (PubChem CID 108814829) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-isocyanoacetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-isocyanoacetamide
PubChem CID108814829
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[4-(diethylamino)phenyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C13H17N3O/c1-4-16(5-2)12-8-6-11(7-9-12)15-13(17)10-14-3/h6-9H,4-5,10H2,1-2H3,(H,15,17)
InChIKeyBUOOAFDHZFFCDZ-UHFFFAOYSA-N
XLogP2.39
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108956266
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
N-(4-tert-butylphenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108954726
2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
N-[4-(diethylamino)phenyl]-2-(propylamino)acetamide
CID 60648364
N-[4-(diethylamino)phenyl]-N'-ethyl-N'-phenylpropanediamide
CID 108954138
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
N-[4-(diethylamino)phenyl]-2-(ethylamino)acetamide
CID 60641172
2-[4-(diethylamino)anilino]-N-phenylacetamide
CID 70365941
N-[4-(diethylamino)phenyl]undecanamide
CID 4594726
N-[4-(diethylamino)phenyl]-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108954456
[4-(diethylamino)phenyl]urea;hydrochloride
CID 140506859

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-isocyanoacetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-isocyanoacetamide (CID 108814829) is N-[4-(diethylamino)phenyl]-2-isocyanoacetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-isocyanoacetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-isocyanoacetamide is [C-]#[N+]CC(=O)Nc1ccc(N(CC)CC)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-isocyanoacetamide?
The InChIKey is BUOOAFDHZFFCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-16(5-2)12-8-6-11(7-9-12)15-13(17)10-14-3/h6-9H,4-5,10H2,1-2H3,(H,15,17).
What are the key properties of N-[4-(diethylamino)phenyl]-2-isocyanoacetamide?
N-[4-(diethylamino)phenyl]-2-isocyanoacetamide has a molecular weight of 231.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-isocyanoacetamide is sourced from PubChem (CID 108814829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).