3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one

C25H31N3O2 — CID 11531553

IUPAC3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CNc3ccc(N4CC(C)CC(C)C4)cc3)cc2c1
InChIInChI=1S/C25H31N3O2/c1-4-30-23-9-10-24-19(13-23)12-20(25(29)27-24)14-26-21-5-7-22(8-6-21)28-15-17(2)11-18(3)16-28/h5-10,12-13,17-18,26H,4,11,14-16H2,1-3H3,(H,27,29)
InChIKeyCXUUXRNIKSHXFZ-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.02
Rot. Bonds6

About 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 11531553) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID11531553
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CNc3ccc(N4CC(C)CC(C)C4)cc3)cc2c1
InChIInChI=1S/C25H31N3O2/c1-4-30-23-9-10-24-19(13-23)12-20(25(29)27-24)14-26-21-5-7-22(8-6-21)28-15-17(2)11-18(3)16-28/h5-10,12-13,17-18,26H,4,11,14-16H2,1-3H3,(H,27,29)
InChIKeyCXUUXRNIKSHXFZ-UHFFFAOYSA-N
XLogP5.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-3-[(4-methylanilino)methyl]-1H-quinolin-2-one
CID 25318901
3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 46950123
6-tert-butyl-3-[[4-(4-methylpiperidin-1-yl)anilino]methyl]-1H-quinolin-2-one
CID 46950100
3-[(4-fluoroanilino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856495
7-[[4-(3-methylpiperidin-1-yl)anilino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 43817704
ethyl 1-[4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methylamino]phenyl]piperidine-3-carboxylate
CID 110236711
6-ethoxy-3-(hydroxymethyl)-1H-quinolin-2-one
CID 865121
6-ethoxy-3-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]-1H-quinolin-2-one
CID 56722379
3-[[2-(dimethylamino)ethylamino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3171691
6-ethoxy-3-[(2-methoxyethylamino)methyl]-1H-quinolin-2-one
CID 3215146
3-[[4-(4-hydroxypiperidin-1-yl)anilino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 95855654
6-ethyl-3-[(4-phenylmethoxyanilino)methyl]-1H-quinolin-2-one
CID 46950045

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 11531553) is 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CNc3ccc(N4CC(C)CC(C)C4)cc3)cc2c1.
What is the InChIKey of 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is CXUUXRNIKSHXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-30-23-9-10-24-19(13-23)12-20(25(29)27-24)14-26-21-5-7-22(8-6-21)28-15-17(2)11-18(3)16-28/h5-10,12-13,17-18,26H,4,11,14-16H2,1-3H3,(H,27,29).
What are the key properties of 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 405.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dimethylpiperidin-1-yl)anilino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 11531553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).