2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one

C14H22N2O — CID 27347

IUPAC2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one
SMILESCCN(CC)CCCNc1cccccc1=O
InChIInChI=1S/C14H22N2O/c1-3-16(4-2)12-8-11-15-13-9-6-5-7-10-14(13)17/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17)
InChIKeyHKBFPSGCJTWVDV-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.19
Rot. Bonds7

About 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one

2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one (PubChem CID 27347) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one
PubChem CID27347
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one
SMILESCCN(CC)CCCNc1cccccc1=O
InChIInChI=1S/C14H22N2O/c1-3-16(4-2)12-8-11-15-13-9-6-5-7-10-14(13)17/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17)
InChIKeyHKBFPSGCJTWVDV-UHFFFAOYSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one (CID 27347) is 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one is CCN(CC)CCCNc1cccccc1=O.
What is the InChIKey of 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
The InChIKey is HKBFPSGCJTWVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-16(4-2)12-8-11-15-13-9-6-5-7-10-14(13)17/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,15,17).
What are the key properties of 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one?
2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylamino]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 27347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).