1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one

C18H36N2O3 — CID 58040518

IUPAC1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one
SMILESCCCCC(=O)CCN(CCNCCO)CCC(=O)CCCC
InChIInChI=1S/C18H36N2O3/c1-3-5-7-17(22)9-13-20(15-11-19-12-16-21)14-10-18(23)8-6-4-2/h19,21H,3-16H2,1-2H3
InChIKeySHICNCUYFZQCEW-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.17
Rot. Bonds17

About 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one

1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one (PubChem CID 58040518) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one.

Molecular Properties

Compound Name1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one
PubChem CID58040518
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Name1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one
SMILESCCCCC(=O)CCN(CCNCCO)CCC(=O)CCCC
InChIInChI=1S/C18H36N2O3/c1-3-5-7-17(22)9-13-20(15-11-19-12-16-21)14-10-18(23)8-6-4-2/h19,21H,3-16H2,1-2H3
InChIKeySHICNCUYFZQCEW-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one?
The IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one (CID 58040518) is 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one.
What is the SMILES notation for 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one?
The canonical SMILES for 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one is CCCCC(=O)CCN(CCNCCO)CCC(=O)CCCC.
What is the InChIKey of 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one?
The InChIKey is SHICNCUYFZQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-3-5-7-17(22)9-13-20(15-11-19-12-16-21)14-10-18(23)8-6-4-2/h19,21H,3-16H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one?
1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one has a molecular weight of 328.50 g/mol, XLogP of 2.17, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethylamino)ethyl-(3-oxoheptyl)amino]heptan-3-one is sourced from PubChem (CID 58040518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).