ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate

C18H33FN4O2 — CID 123830029

IUPACethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(F)(/C(N)=N/C(C)C)CC2)CC1
InChIInChI=1S/C18H33FN4O2/c1-4-25-17(24)23-10-5-6-15(7-11-23)22-12-8-18(19,9-13-22)16(20)21-14(2)3/h14-15H,4-13H2,1-3H3,(H2,20,21)
InChIKeyHNYASWXMKROMGN-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.57
Rot. Bonds4

About ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123830029) has the molecular formula C18H33FN4O2 and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID123830029
Molecular FormulaC18H33FN4O2
Molecular Weight356.49 g/mol
Exact Mass356.26
IUPAC Nameethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(F)(/C(N)=N/C(C)C)CC2)CC1
InChIInChI=1S/C18H33FN4O2/c1-4-25-17(24)23-10-5-6-15(7-11-23)22-12-8-18(19,9-13-22)16(20)21-14(2)3/h14-15H,4-13H2,1-3H3,(H2,20,21)
InChIKeyHNYASWXMKROMGN-UHFFFAOYSA-N
XLogP2.57
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate (CID 123830029) is ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(F)(/C(N)=N/C(C)C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is HNYASWXMKROMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN4O2/c1-4-25-17(24)23-10-5-6-15(7-11-23)22-12-8-18(19,9-13-22)16(20)21-14(2)3/h14-15H,4-13H2,1-3H3,(H2,20,21).
What are the key properties of ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-fluoro-4-(N'-propan-2-ylcarbamimidoyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123830029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).