3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one

C17H22N2O — CID 58415945

IUPAC3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one
SMILESC=CCC(C)(CC)NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C17H22N2O/c1-4-10-17(3,5-2)18-12-14-11-13-8-6-7-9-15(13)19-16(14)20/h4,6-9,11,18H,1,5,10,12H2,2-3H3,(H,19,20)
InChIKeyNEHWMRFNTGDKDL-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.36
Rot. Bonds6

About 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one

3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one (PubChem CID 58415945) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one
PubChem CID58415945
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one
SMILESC=CCC(C)(CC)NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C17H22N2O/c1-4-10-17(3,5-2)18-12-14-11-13-8-6-7-9-15(13)19-16(14)20/h4,6-9,11,18H,1,5,10,12H2,2-3H3,(H,19,20)
InChIKeyNEHWMRFNTGDKDL-UHFFFAOYSA-N
XLogP3.36
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one (CID 58415945) is 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one is C=CCC(C)(CC)NCc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one?
The InChIKey is NEHWMRFNTGDKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-10-17(3,5-2)18-12-14-11-13-8-6-7-9-15(13)19-16(14)20/h4,6-9,11,18H,1,5,10,12H2,2-3H3,(H,19,20).
What are the key properties of 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one?
3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one has a molecular weight of 270.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylhex-5-en-3-ylamino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 58415945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).