5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one

C22H30N2O — CID 6477175

IUPAC5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCCCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIInChI=1S/C22H30N2O/c1-5-6-16-24(17-9-7-8-15-22(2,3)4)20-12-10-11-19-18(20)13-14-21(25)23-19/h7,9-12H,5-6,13-14,16-17H2,1-4H3,(H,23,25)/b9-7+
InChIKeyJAFCGPYJCLICIG-VQHVLOKHSA-N
MW338.50 g/mol
LogP4.78
Rot. Bonds6

About 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one

5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 6477175) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one
PubChem CID6477175
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one
SMILESCCCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2
InChIInChI=1S/C22H30N2O/c1-5-6-16-24(17-9-7-8-15-22(2,3)4)20-12-10-11-19-18(20)13-14-21(25)23-19/h7,9-12H,5-6,13-14,16-17H2,1-4H3,(H,23,25)/b9-7+
InChIKeyJAFCGPYJCLICIG-VQHVLOKHSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

Hydrocarbostyril
CID 64796
Propanamide, N-(1-ethyl-1,2,3,4-tetrahydro-2,2,4-trimethyl-7-quinolinyl)-
CID 112580
1-(3-(4-Butyl-1-piperidinyl)propyl)-3,4-dihydro-2(1H)-quinolinone
CID 10236758
N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)cyclopropanecarboxamide
CID 1505866
6-Amino-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
CID 21877756
7-amino-3,4-dihydro-1H-quinolin-2-one
CID 5200242
5-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 492579
5-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethyl-amino]-3,4-dihydro-1H-quinolin-2-one
CID 6476833
2(1H)-Quinolinone, 5-[[(2E)-6,6-dimethyl-2-hepten-4-ynyl]propylamino]-3,4-dihydro-
CID 6476834
N-[3-(dimethylamino)phenyl]-3-phenylpropanamide
CID 683809
3-(3-Methylamino-propyl)-1-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 9817610
3-(3-Methylamino-propyl)-1-p-tolyl-3,4-dihydro-1H-quinolin-2-one
CID 11266831

Frequently Asked Questions

What is the IUPAC name of 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 6477175) is 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one is CCCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2.
What is the InChIKey of 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JAFCGPYJCLICIG-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H30N2O/c1-5-6-16-24(17-9-7-8-15-22(2,3)4)20-12-10-11-19-18(20)13-14-21(25)23-19/h7,9-12H,5-6,13-14,16-17H2,1-4H3,(H,23,25)/b9-7+.
What are the key properties of 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one?
5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 338.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl-[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 6477175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).