3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide

C14H27N3O3 — CID 76947053

IUPAC3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide
SMILESCCOCCC(=O)NC1(C(N)=NO)CCCCCCC1
InChIInChI=1S/C14H27N3O3/c1-2-20-11-8-12(18)16-14(13(15)17-19)9-6-4-3-5-7-10-14/h19H,2-11H2,1H3,(H2,15,17)(H,16,18)
InChIKeyQEACKPGOBSDCNW-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.76
Rot. Bonds6

About 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide

3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide (PubChem CID 76947053) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide.

Molecular Properties

Compound Name3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide
PubChem CID76947053
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide
SMILESCCOCCC(=O)NC1(C(N)=NO)CCCCCCC1
InChIInChI=1S/C14H27N3O3/c1-2-20-11-8-12(18)16-14(13(15)17-19)9-6-4-3-5-7-10-14/h19H,2-11H2,1H3,(H2,15,17)(H,16,18)
InChIKeyQEACKPGOBSDCNW-UHFFFAOYSA-N
XLogP1.76
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide?
The IUPAC name of 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide (CID 76947053) is 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide.
What is the SMILES notation for 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide?
The canonical SMILES for 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide is CCOCCC(=O)NC1(C(N)=NO)CCCCCCC1.
What is the InChIKey of 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide?
The InChIKey is QEACKPGOBSDCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-2-20-11-8-12(18)16-14(13(15)17-19)9-6-4-3-5-7-10-14/h19H,2-11H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide?
3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide has a molecular weight of 285.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]propanamide is sourced from PubChem (CID 76947053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).