1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea

C22H26ClN3O2 — CID 170748090

IUPAC1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea
SMILESCC(c1cccc(Cl)c1)N1C(=O)CCc2cc(NC(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C22H26ClN3O2/c1-14(15-6-5-7-17(23)12-15)26-19-10-9-18(13-16(19)8-11-20(26)27)24-21(28)25-22(2,3)4/h5-7,9-10,12-14H,8,11H2,1-4H3,(H2,24,25,28)
InChIKeyFRFDNAIGLYXIHH-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.30
Rot. Bonds3

About 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea

1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea (PubChem CID 170748090) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea
PubChem CID170748090
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea
SMILESCC(c1cccc(Cl)c1)N1C(=O)CCc2cc(NC(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C22H26ClN3O2/c1-14(15-6-5-7-17(23)12-15)26-19-10-9-18(13-16(19)8-11-20(26)27)24-21(28)25-22(2,3)4/h5-7,9-10,12-14H,8,11H2,1-4H3,(H2,24,25,28)
InChIKeyFRFDNAIGLYXIHH-UHFFFAOYSA-N
XLogP5.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea with MolForge

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Related Compounds

1-tert-butyl-3-[2-oxo-1-(1-phenylpropyl)-3,4-dihydroquinolin-6-yl]urea
CID 170748322
tert-butyl N-[5-[1-(3-chlorophenyl)ethyl]-6-oxo-7,8-dihydro-1,5-naphthyridin-2-yl]carbamate
CID 170748102
1-(2-oxo-1-propan-2-yl-3,4-dihydroquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135144208
1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea
CID 170748606
1-(3,4-dichlorophenyl)-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)urea
CID 30376030
1-benzhydryl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)urea
CID 30376078
1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea
CID 30376866
N-[3-(tert-butylcarbamoylamino)phenyl]-2-methylpropanamide
CID 78894521
N-[1-[1-(3-chlorophenyl)ethyl]-3,3-dimethyl-2-oxoindol-5-yl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145232176
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-phenylurea
CID 30376036
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
1-(1-benzyl-2-oxo-3,4-dihydroquinazolin-6-yl)-3-tert-butylurea
CID 170748426

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea?
The IUPAC name of 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea (CID 170748090) is 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea is CC(c1cccc(Cl)c1)N1C(=O)CCc2cc(NC(=O)NC(C)(C)C)ccc21.
What is the InChIKey of 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea?
The InChIKey is FRFDNAIGLYXIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14(15-6-5-7-17(23)12-15)26-19-10-9-18(13-16(19)8-11-20(26)27)24-21(28)25-22(2,3)4/h5-7,9-10,12-14H,8,11H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea?
1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea has a molecular weight of 399.92 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-[1-(3-chlorophenyl)ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]urea is sourced from PubChem (CID 170748090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).