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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Related Compounds

3-[2-[2-[2-[bis(3-oxohexadecyl)amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 159136104
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-(3-oxohexadecyl)amino]ethylamino]ethyl-(3-oxohexadecyl)amino]-N-dodecylpropanamide
CID 158384217
3-[2-(decylamino)ethyl-(2-hydroxyethyl)amino]propanoic acid
CID 150216454
1-(diethylamino)heptan-3-one
CID 21485652
3-[2-[butyl(2-carboxyethyl)amino]ethylamino]propanoic acid
CID 18730704
1-(dimethylamino)heptan-3-one
CID 18322699
1-[2-aminoethyl-[2-(propylamino)ethyl]amino]heptan-3-one;3-[5-(6-oxodecylamino)pentylamino]-N-propylpropanamide;N-propyl-3-[5-(propylamino)pentylamino]propanamide
CID 159753035
ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one
CID 170312287
3-[[6-[2-[[3-[2-[bis[3-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[bis[6-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]-3-oxohexyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[[3-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[[3-(2-hydroxyethylamino)-3-oxopropyl]-(6-hydroxy-3-oxohexyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]-4-oxohexyl]-[3-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]-N-[2-[bis[3-(2-hydroxyethylamino)-3-oxopropyl]amino]ethyl]propanamide
CID 162029133
3-[2-[bis(2-hydroxyethyl)amino]ethylamino]-N-pentadecylpropanamide;3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 161095929
CID 146586315
CID 146586315
N-hexadecyl-3-[2-[2-hydroxyethyl(propyl)amino]ethylamino]propanamide
CID 58105699

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).