3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one

C20H20N2O3 — CID 95855587

IUPAC3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one
SMILESCCCc1ccc2[nH]c(=O)c(CNc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C20H20N2O3/c1-2-3-13-4-6-17-14(8-13)9-15(20(23)22-17)11-21-16-5-7-18-19(10-16)25-12-24-18/h4-10,21H,2-3,11-12H2,1H3,(H,22,23)
InChIKeyMCNVFNRDQSNSOY-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.82
Rot. Bonds5

About 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one

3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one (PubChem CID 95855587) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one
PubChem CID95855587
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one
SMILESCCCc1ccc2[nH]c(=O)c(CNc3ccc4c(c3)OCO4)cc2c1
InChIInChI=1S/C20H20N2O3/c1-2-3-13-4-6-17-14(8-13)9-15(20(23)22-17)11-21-16-5-7-18-19(10-16)25-12-24-18/h4-10,21H,2-3,11-12H2,1H3,(H,22,23)
InChIKeyMCNVFNRDQSNSOY-UHFFFAOYSA-N
XLogP3.82
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

8-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 23857776
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856569
3-[(2,4-diethoxyanilino)methyl]-6-propyl-1H-quinolin-2-one
CID 46950053
N-(1,3-benzodioxol-5-yl)-3-(6-methyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331279
3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 110608974
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1134184
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 1430509
6-ethyl-3-[(3-methoxyanilino)methyl]-1H-quinolin-2-one
CID 25361645
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1H-quinolin-6-yl)acetamide
CID 110300545
8-[(1H-indazol-5-ylamino)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 46958621
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133999
7-[[4-(3-methylpiperidin-1-yl)anilino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 43817704

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one (CID 95855587) is 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one is CCCc1ccc2[nH]c(=O)c(CNc3ccc4c(c3)OCO4)cc2c1.
What is the InChIKey of 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one?
The InChIKey is MCNVFNRDQSNSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-3-13-4-6-17-14(8-13)9-15(20(23)22-17)11-21-16-5-7-18-19(10-16)25-12-24-18/h4-10,21H,2-3,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one?
3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one has a molecular weight of 336.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzodioxol-5-ylamino)methyl]-6-propyl-1H-quinolin-2-one is sourced from PubChem (CID 95855587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).