3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one

C18H21N3O — CID 660028

IUPAC3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one
SMILESCc1cc(NCCNC2=CC(=O)CCC2)nc2ccccc12
InChIInChI=1S/C18H21N3O/c1-13-11-18(21-17-8-3-2-7-16(13)17)20-10-9-19-14-5-4-6-15(22)12-14/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3,(H,20,21)
InChIKeyJNPCSNWYTDDDSK-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.18
Rot. Bonds5

About 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one

3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one (PubChem CID 660028) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one
PubChem CID660028
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one
SMILESCc1cc(NCCNC2=CC(=O)CCC2)nc2ccccc12
InChIInChI=1S/C18H21N3O/c1-13-11-18(21-17-8-3-2-7-16(13)17)20-10-9-19-14-5-4-6-15(22)12-14/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3,(H,20,21)
InChIKeyJNPCSNWYTDDDSK-UHFFFAOYSA-N
XLogP3.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one?
The IUPAC name of 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one (CID 660028) is 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one is Cc1cc(NCCNC2=CC(=O)CCC2)nc2ccccc12.
What is the InChIKey of 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one?
The InChIKey is JNPCSNWYTDDDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-13-11-18(21-17-8-3-2-7-16(13)17)20-10-9-19-14-5-4-6-15(22)12-14/h2-3,7-8,11-12,19H,4-6,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one?
3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one has a molecular weight of 295.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylquinolin-2-yl)amino]ethylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 660028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).