2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide

C19H28F2N4O2 — CID 178045439

IUPAC2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide
SMILES[H]/N=C/c1cc(N2CCC(OC)CC2)ccc1NCC(C)NC(=O)C(C)(F)F
InChIInChI=1S/C19H28F2N4O2/c1-13(24-18(26)19(2,20)21)12-23-17-5-4-15(10-14(17)11-22)25-8-6-16(27-3)7-9-25/h4-5,10-11,13,16,22-23H,6-9,12H2,1-3H3,(H,24,26)/b22-11+
InChIKeyXNDTUBDCAYSCFI-SSDVNMTOSA-N
MW382.46 g/mol
LogP2.87
Rot. Bonds8

About 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide

2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide (PubChem CID 178045439) has the molecular formula C19H28F2N4O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide
PubChem CID178045439
Molecular FormulaC19H28F2N4O2
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Name2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide
SMILES[H]/N=C/c1cc(N2CCC(OC)CC2)ccc1NCC(C)NC(=O)C(C)(F)F
InChIInChI=1S/C19H28F2N4O2/c1-13(24-18(26)19(2,20)21)12-23-17-5-4-15(10-14(17)11-22)25-8-6-16(27-3)7-9-25/h4-5,10-11,13,16,22-23H,6-9,12H2,1-3H3,(H,24,26)/b22-11+
InChIKeyXNDTUBDCAYSCFI-SSDVNMTOSA-N
XLogP2.87
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide (CID 178045439) is 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide is [H]/N=C/c1cc(N2CCC(OC)CC2)ccc1NCC(C)NC(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide?
The InChIKey is XNDTUBDCAYSCFI-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H28F2N4O2/c1-13(24-18(26)19(2,20)21)12-23-17-5-4-15(10-14(17)11-22)25-8-6-16(27-3)7-9-25/h4-5,10-11,13,16,22-23H,6-9,12H2,1-3H3,(H,24,26)/b22-11+.
What are the key properties of 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide?
2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide has a molecular weight of 382.46 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-[2-methanimidoyl-4-(4-methoxypiperidin-1-yl)anilino]propan-2-yl]propanamide is sourced from PubChem (CID 178045439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).