1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

C24H28N4O4 — CID 1454941

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C24H28N4O4/c1-16-4-6-19(7-5-16)25-24(30)28(9-8-27(2)3)15-18-12-17-13-21-22(32-11-10-31-21)14-20(17)26-23(18)29/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyLLOZTFJFQBMNFP-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.20
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 1454941) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
PubChem CID1454941
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
InChIInChI=1S/C24H28N4O4/c1-16-4-6-19(7-5-16)25-24(30)28(9-8-27(2)3)15-18-12-17-13-21-22(32-11-10-31-21)14-20(17)26-23(18)29/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyLLOZTFJFQBMNFP-UHFFFAOYSA-N
XLogP3.20
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 1454941) is 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is Cc1ccc(NC(=O)N(CCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
The InChIKey is LLOZTFJFQBMNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16-4-6-19(7-5-16)25-24(30)28(9-8-27(2)3)15-18-12-17-13-21-22(32-11-10-31-21)14-20(17)26-23(18)29/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?
1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 436.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 1454941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).