2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline

C16H22N4O — CID 21018337

IUPAC2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
SMILES[C-]#[N+]c1cc(N2CCC(N3CCOCC3)CC2)ccc1N
InChIInChI=1S/C16H22N4O/c1-18-16-12-14(2-3-15(16)17)19-6-4-13(5-7-19)20-8-10-21-11-9-20/h2-3,12-13H,4-11,17H2
InChIKeyHMIMAZWRCLKOIE-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.12
Rot. Bonds2

About 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline

2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline (PubChem CID 21018337) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
PubChem CID21018337
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline
SMILES[C-]#[N+]c1cc(N2CCC(N3CCOCC3)CC2)ccc1N
InChIInChI=1S/C16H22N4O/c1-18-16-12-14(2-3-15(16)17)19-6-4-13(5-7-19)20-8-10-21-11-9-20/h2-3,12-13H,4-11,17H2
InChIKeyHMIMAZWRCLKOIE-UHFFFAOYSA-N
XLogP2.12
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline 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 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline?
The IUPAC name of 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline (CID 21018337) is 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline.
What is the SMILES notation for 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline?
The canonical SMILES for 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline is [C-]#[N+]c1cc(N2CCC(N3CCOCC3)CC2)ccc1N.
What is the InChIKey of 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline?
The InChIKey is HMIMAZWRCLKOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-18-16-12-14(2-3-15(16)17)19-6-4-13(5-7-19)20-8-10-21-11-9-20/h2-3,12-13H,4-11,17H2.
What are the key properties of 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline?
2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline has a molecular weight of 286.38 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4-(4-morpholin-4-ylpiperidin-1-yl)aniline is sourced from PubChem (CID 21018337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).