1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea

C25H31N3O2 — CID 141337922

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea
SMILESCCCCCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1
InChIInChI=1S/C25H31N3O2/c1-4-5-6-10-15-28(25(30)26-22-11-8-7-9-12-22)17-21-16-20-14-13-18(2)19(3)23(20)27-24(21)29/h7-9,11-14,16H,4-6,10,15,17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyKAFXEVNZGYCSAH-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.76
Rot. Bonds8

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea (PubChem CID 141337922) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea
PubChem CID141337922
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea
SMILESCCCCCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1
InChIInChI=1S/C25H31N3O2/c1-4-5-6-10-15-28(25(30)26-22-11-8-7-9-12-22)17-21-16-20-14-13-18(2)19(3)23(20)27-24(21)29/h7-9,11-14,16H,4-6,10,15,17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyKAFXEVNZGYCSAH-UHFFFAOYSA-N
XLogP5.76
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
CID 1462315
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-phenylurea
CID 1138044
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 1462366
2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)carbamoyl]amino]ethyl-dimethylazanium
CID 7141065
3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea
CID 3194445
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 1467563
3-(3-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1170554
1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 3195113
1-ethyl-1-hexyl-3-phenylurea
CID 168918798
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1175245
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylurea
CID 110326210
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
CID 1462424

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea (CID 141337922) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea is CCCCCCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea?
The InChIKey is KAFXEVNZGYCSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-5-6-10-15-28(25(30)26-22-11-8-7-9-12-22)17-21-16-20-14-13-18(2)19(3)23(20)27-24(21)29/h7-9,11-14,16H,4-6,10,15,17H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea has a molecular weight of 405.54 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-hexyl-3-phenylurea is sourced from PubChem (CID 141337922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).