3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

C28H29N3O3 — CID 1430672

IUPAC3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)NCc3ccccc3)cc2c1
InChIInChI=1S/C28H29N3O3/c1-20-7-6-10-21(15-20)13-14-31(28(33)29-18-22-8-4-3-5-9-22)19-24-16-23-17-25(34-2)11-12-26(23)30-27(24)32/h3-12,15-17H,13-14,18-19H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyYRTCPXHQHJOYBE-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.80
Rot. Bonds8

About 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (PubChem CID 1430672) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
PubChem CID1430672
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)NCc3ccccc3)cc2c1
InChIInChI=1S/C28H29N3O3/c1-20-7-6-10-21(15-20)13-14-31(28(33)29-18-22-8-4-3-5-9-22)19-24-16-23-17-25(34-2)11-12-26(23)30-27(24)32/h3-12,15-17H,13-14,18-19H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyYRTCPXHQHJOYBE-UHFFFAOYSA-N
XLogP4.80
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea with MolForge

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Related Compounds

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[2-(3-methylphenyl)ethyl]urea
CID 1430673
3-benzyl-1-[(4-chlorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1430688
3-benzyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea
CID 1467470
3-(3-chlorophenyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
CID 1430972
3-benzyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176009
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 1462381
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)acetamide
CID 858519
3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]urea
CID 1437384
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]-3-phenylthiourea
CID 1150008
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1453537
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[2-(2-methylphenyl)ethyl]urea
CID 3194738
3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137792

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?
The IUPAC name of 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (CID 1430672) is 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.
What is the SMILES notation for 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?
The canonical SMILES for 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)NCc3ccccc3)cc2c1.
What is the InChIKey of 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?
The InChIKey is YRTCPXHQHJOYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-7-6-10-21(15-20)13-14-31(28(33)29-18-22-8-4-3-5-9-22)19-24-16-23-17-25(34-2)11-12-26(23)30-27(24)32/h3-12,15-17H,13-14,18-19H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?
3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea has a molecular weight of 455.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is sourced from PubChem (CID 1430672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).