2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine

C23H33FN4 — CID 10620060

IUPAC2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine
SMILESCCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33FN4/c1-5-28(22-20(26-23(2,3)4)11-12-21(24)25-22)19-13-15-27(16-14-19)17-18-9-7-6-8-10-18/h6-12,19,26H,5,13-17H2,1-4H3
InChIKeyQTTXLQMFKKLABR-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.92
Rot. Bonds6

About 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine

2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine (PubChem CID 10620060) has the molecular formula C23H33FN4 and a molecular weight of 384.54 g/mol. Its IUPAC name is 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine
PubChem CID10620060
Molecular FormulaC23H33FN4
Molecular Weight384.54 g/mol
Exact Mass384.27
IUPAC Name2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine
SMILESCCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33FN4/c1-5-28(22-20(26-23(2,3)4)11-12-21(24)25-22)19-13-15-27(16-14-19)17-18-9-7-6-8-10-18/h6-12,19,26H,5,13-17H2,1-4H3
InChIKeyQTTXLQMFKKLABR-UHFFFAOYSA-N
XLogP4.92
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine?
The IUPAC name of 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine (CID 10620060) is 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine.
What is the SMILES notation for 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine?
The canonical SMILES for 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine is CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine?
The InChIKey is QTTXLQMFKKLABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4/c1-5-28(22-20(26-23(2,3)4)11-12-21(24)25-22)19-13-15-27(16-14-19)17-18-9-7-6-8-10-18/h6-12,19,26H,5,13-17H2,1-4H3.
What are the key properties of 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine?
2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine has a molecular weight of 384.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-benzylpiperidin-4-yl)-3-N-tert-butyl-2-N-ethyl-6-fluoropyridine-2,3-diamine is sourced from PubChem (CID 10620060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).