[2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C20H25FN6O3 — CID 138482788

IUPAC[2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCCOc1ccc(C2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cn1
InChIInChI=1S/C20H25FN6O3/c1-2-29-16-4-3-14(11-25-16)13-6-9-27(10-7-13)18-17(21)15(5-8-24-18)12-30-20(28)26-19(22)23/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H4,22,23,26,28)
InChIKeyAEGXYJLFZNMDQK-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.31
Rot. Bonds6

About [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 138482788) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID138482788
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name[2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCCOc1ccc(C2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cn1
InChIInChI=1S/C20H25FN6O3/c1-2-29-16-4-3-14(11-25-16)13-6-9-27(10-7-13)18-17(21)15(5-8-24-18)12-30-20(28)26-19(22)23/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H4,22,23,26,28)
InChIKeyAEGXYJLFZNMDQK-UHFFFAOYSA-N
XLogP2.31
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 138482788) is [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is CCOc1ccc(C2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)cn1.
What is the InChIKey of [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is AEGXYJLFZNMDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-2-29-16-4-3-14(11-25-16)13-6-9-27(10-7-13)18-17(21)15(5-8-24-18)12-30-20(28)26-19(22)23/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3,(H4,22,23,26,28).
What are the key properties of [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 416.46 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 138482788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).