1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea

C26H26ClN3O2 — CID 122172682

IUPAC1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)NCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C26H26ClN3O2/c1-18(31)30-14-13-26(2,20-8-4-3-5-9-20)23-16-22(11-12-24(23)30)29-25(32)28-17-19-7-6-10-21(27)15-19/h3-12,15-16H,13-14,17H2,1-2H3,(H2,28,29,32)
InChIKeyMRULZMIDDSQGAR-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.72
Rot. Bonds4

About 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea

1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea (PubChem CID 122172682) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea
PubChem CID122172682
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)NCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C26H26ClN3O2/c1-18(31)30-14-13-26(2,20-8-4-3-5-9-20)23-16-22(11-12-24(23)30)29-25(32)28-17-19-7-6-10-21(27)15-19/h3-12,15-16H,13-14,17H2,1-2H3,(H2,28,29,32)
InChIKeyMRULZMIDDSQGAR-UHFFFAOYSA-N
XLogP5.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea?
The IUPAC name of 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea (CID 122172682) is 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea?
The canonical SMILES for 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea is CC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)NCc3cccc(Cl)c3)ccc21.
What is the InChIKey of 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea?
The InChIKey is MRULZMIDDSQGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-18(31)30-14-13-26(2,20-8-4-3-5-9-20)23-16-22(11-12-24(23)30)29-25(32)28-17-19-7-6-10-21(27)15-19/h3-12,15-16H,13-14,17H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea?
1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea has a molecular weight of 447.97 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)-3-[(3-chlorophenyl)methyl]urea is sourced from PubChem (CID 122172682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).