N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide

C17H23N3O2 — CID 66745656

IUPACN-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCC(Oc2cccc(N)c2C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-11(2)17(21)20-12-6-8-13(9-7-12)22-16-5-3-4-15(19)14(16)10-18/h3-5,11-13H,6-9,19H2,1-2H3,(H,20,21)
InChIKeyAAMARXPJPRUZNK-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.60
Rot. Bonds4

About N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide

N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide (PubChem CID 66745656) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide
PubChem CID66745656
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCC(Oc2cccc(N)c2C#N)CC1
InChIInChI=1S/C17H23N3O2/c1-11(2)17(21)20-12-6-8-13(9-7-12)22-16-5-3-4-15(19)14(16)10-18/h3-5,11-13H,6-9,19H2,1-2H3,(H,20,21)
InChIKeyAAMARXPJPRUZNK-UHFFFAOYSA-N
XLogP2.60
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide?
The IUPAC name of N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide (CID 66745656) is N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide is CC(C)C(=O)NC1CCC(Oc2cccc(N)c2C#N)CC1.
What is the InChIKey of N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide?
The InChIKey is AAMARXPJPRUZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(2)17(21)20-12-6-8-13(9-7-12)22-16-5-3-4-15(19)14(16)10-18/h3-5,11-13H,6-9,19H2,1-2H3,(H,20,21).
What are the key properties of N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide?
N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide has a molecular weight of 301.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-2-cyanophenoxy)cyclohexyl]-2-methylpropanamide is sourced from PubChem (CID 66745656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).