1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea

C22H24N4O4 — CID 3194971

IUPAC1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea
SMILESCN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O4/c1-25(2)8-9-26(22(28)23-17-6-4-3-5-7-17)13-16-10-15-11-19-20(30-14-29-19)12-18(15)24-21(16)27/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyAPGXSEZSPUHMSP-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.85
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea

1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea (PubChem CID 3194971) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea
PubChem CID3194971
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea
SMILESCN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1
InChIInChI=1S/C22H24N4O4/c1-25(2)8-9-26(22(28)23-17-6-4-3-5-7-17)13-16-10-15-11-19-20(30-14-29-19)12-18(15)24-21(16)27/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyAPGXSEZSPUHMSP-UHFFFAOYSA-N
XLogP2.85
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea with MolForge

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Related Compounds

3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1437403
1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3768716
1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 3195113
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 1138001
1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175940
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
CID 1462424
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 1437586
1-(2-hydroxyethyl)-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3194970
1-[2-(diethylamino)ethyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
CID 3194987
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3175834
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1437400

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea (CID 3194971) is 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea is CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea?
The InChIKey is APGXSEZSPUHMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-25(2)8-9-26(22(28)23-17-6-4-3-5-7-17)13-16-10-15-11-19-20(30-14-29-19)12-18(15)24-21(16)27/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea?
1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea has a molecular weight of 408.46 g/mol, XLogP of 2.85, 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]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylurea is sourced from PubChem (CID 3194971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).