1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea

C26H32N4O4 — CID 650323

IUPAC1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-3-29(4-2)11-8-12-30(26(32)27-21-9-6-5-7-10-21)18-20-15-19-16-23-24(34-14-13-33-23)17-22(19)28-25(20)31/h5-7,9-10,15-17H,3-4,8,11-14,18H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyCVFQTODNXGGXKJ-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.07
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea

1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea (PubChem CID 650323) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
PubChem CID650323
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
SMILESCCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-3-29(4-2)11-8-12-30(26(32)27-21-9-6-5-7-10-21)18-20-15-19-16-23-24(34-14-13-33-23)17-22(19)28-25(20)31/h5-7,9-10,15-17H,3-4,8,11-14,18H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyCVFQTODNXGGXKJ-UHFFFAOYSA-N
XLogP4.07
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea (CID 650323) is 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea is CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?
The InChIKey is CVFQTODNXGGXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-29(4-2)11-8-12-30(26(32)27-21-9-6-5-7-10-21)18-20-15-19-16-23-24(34-14-13-33-23)17-22(19)28-25(20)31/h5-7,9-10,15-17H,3-4,8,11-14,18H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea?
1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea has a molecular weight of 464.57 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea is sourced from PubChem (CID 650323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).