3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one

C20H22N2O2 — CID 111113326

IUPAC3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one
SMILESCCC(O)CN(Cc1cc2ccccc2[nH]c1=O)c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-2-18(23)14-22(17-9-4-3-5-10-17)13-16-12-15-8-6-7-11-19(15)21-20(16)24/h3-12,18,23H,2,13-14H2,1H3,(H,21,24)
InChIKeyVUYVHNAYJORXBM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.31
Rot. Bonds6

About 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one

3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one (PubChem CID 111113326) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one
PubChem CID111113326
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one
SMILESCCC(O)CN(Cc1cc2ccccc2[nH]c1=O)c1ccccc1
InChIInChI=1S/C20H22N2O2/c1-2-18(23)14-22(17-9-4-3-5-10-17)13-16-12-15-8-6-7-11-19(15)21-20(16)24/h3-12,18,23H,2,13-14H2,1H3,(H,21,24)
InChIKeyVUYVHNAYJORXBM-UHFFFAOYSA-N
XLogP3.31
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(N-ethyl-4-methoxyanilino)methyl]-1H-quinolin-2-one
CID 23607643
N-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 942796
N-ethyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 945290
N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-ylacetamide
CID 945365
N-benzyl-2-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 2038527
N-ethyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]methanesulfonamide
CID 3159257
N-(2-methylpropyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]methanesulfonamide
CID 4903915
4-fluoro-N-(2-methylpropyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 4885893
N-ethyl-2-fluoro-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 958945
N-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 935269
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1H-quinolin-2-one
CID 93081788
N-(4-ethoxyphenyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 1389745

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one (CID 111113326) is 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one is CCC(O)CN(Cc1cc2ccccc2[nH]c1=O)c1ccccc1.
What is the InChIKey of 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one?
The InChIKey is VUYVHNAYJORXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-18(23)14-22(17-9-4-3-5-10-17)13-16-12-15-8-6-7-11-19(15)21-20(16)24/h3-12,18,23H,2,13-14H2,1H3,(H,21,24).
What are the key properties of 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one?
3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one has a molecular weight of 322.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(2-hydroxybutyl)anilino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 111113326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).