1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea

C27H27N3O4 — CID 1430936

IUPAC1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C27H27N3O4/c1-3-34-24-13-14-25-20(16-24)15-21(26(31)29-25)18-30(17-19-7-5-4-6-8-19)27(32)28-22-9-11-23(33-2)12-10-22/h4-16H,3,17-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyGPWMPCGGTLLUON-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.17
Rot. Bonds8

About 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea

1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 1430936) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
PubChem CID1430936
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccc(OC)cc3)cc2c1
InChIInChI=1S/C27H27N3O4/c1-3-34-24-13-14-25-20(16-24)15-21(26(31)29-25)18-30(17-19-7-5-4-6-8-19)27(32)28-22-9-11-23(33-2)12-10-22/h4-16H,3,17-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyGPWMPCGGTLLUON-UHFFFAOYSA-N
XLogP5.17
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 1430930
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]urea
CID 1437233
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)urea
CID 1430887
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430675
1-benzyl-3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 4193062
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 1462525
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1166336
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1430710
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449539
3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]urea
CID 1430695
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[2-(3-methylphenyl)ethyl]urea
CID 1430673

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea (CID 1430936) is 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)Nc3ccc(OC)cc3)cc2c1.
What is the InChIKey of 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is GPWMPCGGTLLUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-34-24-13-14-25-20(16-24)15-21(26(31)29-25)18-30(17-19-7-5-4-6-8-19)27(32)28-22-9-11-23(33-2)12-10-22/h4-16H,3,17-18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?
1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 457.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 1430936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).