3-(N-cyano-3-ethylanilino)propanamide

C12H15N3O — CID 71852253

IUPAC3-(N-cyano-3-ethylanilino)propanamide
SMILESCCc1cccc(N(C#N)CCC(N)=O)c1
InChIInChI=1S/C12H15N3O/c1-2-10-4-3-5-11(8-10)15(9-13)7-6-12(14)16/h3-5,8H,2,6-7H2,1H3,(H2,14,16)
InChIKeyXHNCFKGRECKVQE-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.41
Rot. Bonds5

About 3-(N-cyano-3-ethylanilino)propanamide

3-(N-cyano-3-ethylanilino)propanamide (PubChem CID 71852253) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(N-cyano-3-ethylanilino)propanamide.

Molecular Properties

Compound Name3-(N-cyano-3-ethylanilino)propanamide
PubChem CID71852253
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-(N-cyano-3-ethylanilino)propanamide
SMILESCCc1cccc(N(C#N)CCC(N)=O)c1
InChIInChI=1S/C12H15N3O/c1-2-10-4-3-5-11(8-10)15(9-13)7-6-12(14)16/h3-5,8H,2,6-7H2,1H3,(H2,14,16)
InChIKeyXHNCFKGRECKVQE-UHFFFAOYSA-N
XLogP1.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(3-ethylphenyl)-[[4-(hydroxymethyl)phenyl]methyl]cyanamide
CID 110005511
5-(3-ethylphenyl)-4-oxopentanamide
CID 90850314
(3-ethylphenyl)-[(5-methyl-1,2-oxazol-3-yl)methyl]cyanamide
CID 75379267
2-(N-cyano-3-ethylanilino)-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 75379272
ethane;N-(3-ethylphenyl)-N-methylbutanamide
CID 143587868
4-(3-ethylphenoxy)butanamide
CID 82040637
(3-ethylphenyl)methylurea
CID 70298508
N-(3-ethylphenyl)-N-methylbenzamide
CID 90124245
1-(3-ethylphenyl)-1-methylguanidine
CID 19009787
N,3-diethyl-N-methylaniline
CID 131018542
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid
CID 154941996

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyano-3-ethylanilino)propanamide?
The IUPAC name of 3-(N-cyano-3-ethylanilino)propanamide (CID 71852253) is 3-(N-cyano-3-ethylanilino)propanamide.
What is the SMILES notation for 3-(N-cyano-3-ethylanilino)propanamide?
The canonical SMILES for 3-(N-cyano-3-ethylanilino)propanamide is CCc1cccc(N(C#N)CCC(N)=O)c1.
What is the InChIKey of 3-(N-cyano-3-ethylanilino)propanamide?
The InChIKey is XHNCFKGRECKVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-10-4-3-5-11(8-10)15(9-13)7-6-12(14)16/h3-5,8H,2,6-7H2,1H3,(H2,14,16).
What are the key properties of 3-(N-cyano-3-ethylanilino)propanamide?
3-(N-cyano-3-ethylanilino)propanamide has a molecular weight of 217.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyano-3-ethylanilino)propanamide is sourced from PubChem (CID 71852253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).