1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea

C25H24N4O4 — CID 11316725

IUPAC1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Nc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIInChI=1S/C25H24N4O4/c1-31-19-10-8-18(9-11-19)29-25(30)28-17-6-4-16(5-7-17)27-21-12-13-26-22-15-24(33-3)23(32-2)14-20(21)22/h4-15H,1-3H3,(H,26,27)(H2,28,29,30)
InChIKeyLDTVINCRWQNISR-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.65
Rot. Bonds7

About 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 11316725) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID11316725
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Nc3ccnc4cc(OC)c(OC)cc34)cc2)cc1
InChIInChI=1S/C25H24N4O4/c1-31-19-10-8-18(9-11-19)29-25(30)28-17-6-4-16(5-7-17)27-21-12-13-26-22-15-24(33-3)23(32-2)14-20(21)22/h4-15H,1-3H3,(H,26,27)(H2,28,29,30)
InChIKeyLDTVINCRWQNISR-UHFFFAOYSA-N
XLogP5.65
TPSA93.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea (CID 11316725) is 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Nc3ccnc4cc(OC)c(OC)cc34)cc2)cc1.
What is the InChIKey of 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is LDTVINCRWQNISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-31-19-10-8-18(9-11-19)29-25(30)28-17-6-4-16(5-7-17)27-21-12-13-26-22-15-24(33-3)23(32-2)14-20(21)22/h4-15H,1-3H3,(H,26,27)(H2,28,29,30).
What are the key properties of 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 444.49 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11316725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).