3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea

C29H31N3O2 — CID 3194487

IUPAC3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
SMILESCc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C29H31N3O2/c1-20-9-7-8-12-24(20)13-14-32(29(34)30-18-23-10-5-4-6-11-23)19-26-17-25-15-21(2)22(3)16-27(25)31-28(26)33/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,30,34)(H,31,33)
InChIKeySQUUVUDFHHMCTC-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.41
Rot. Bonds7

About 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea

3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea (PubChem CID 3194487) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
PubChem CID3194487
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea
SMILESCc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C
InChIInChI=1S/C29H31N3O2/c1-20-9-7-8-12-24(20)13-14-32(29(34)30-18-23-10-5-4-6-11-23)19-26-17-25-15-21(2)22(3)16-27(25)31-28(26)33/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,30,34)(H,31,33)
InChIKeySQUUVUDFHHMCTC-UHFFFAOYSA-N
XLogP5.41
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea?
The IUPAC name of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea (CID 3194487) is 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea.
What is the SMILES notation for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea?
The canonical SMILES for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea is Cc1cc2cc(CN(CCc3ccccc3C)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea?
The InChIKey is SQUUVUDFHHMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-20-9-7-8-12-24(20)13-14-32(29(34)30-18-23-10-5-4-6-11-23)19-26-17-25-15-21(2)22(3)16-27(25)31-28(26)33/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea?
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea has a molecular weight of 453.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]urea is sourced from PubChem (CID 3194487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).