1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea

C25H30N4O3 — CID 11838247

IUPAC1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12
InChIInChI=1S/C25H30N4O3/c1-4-5-13-26-25(31)29-28-24(30)21-15-23(27-22-12-7-6-11-20(21)22)18-9-8-10-19(14-18)32-16-17(2)3/h6-12,14-15,17H,4-5,13,16H2,1-3H3,(H,28,30)(H2,26,29,31)
InChIKeyTZZGTDOMEGRRRT-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.68
Rot. Bonds8

About 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea

1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea (PubChem CID 11838247) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea.

Molecular Properties

Compound Name1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea
PubChem CID11838247
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea
SMILESCCCCNC(=O)NNC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12
InChIInChI=1S/C25H30N4O3/c1-4-5-13-26-25(31)29-28-24(30)21-15-23(27-22-12-7-6-11-20(21)22)18-9-8-10-19(14-18)32-16-17(2)3/h6-12,14-15,17H,4-5,13,16H2,1-3H3,(H,28,30)(H2,26,29,31)
InChIKeyTZZGTDOMEGRRRT-UHFFFAOYSA-N
XLogP4.68
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea with MolForge

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Related Compounds

2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
N-hexyl-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4540547
N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 5082974
[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]-morpholin-4-ylmethanone
CID 1023123
2-(3-bromophenyl)-N-decylquinoline-4-carboxamide
CID 5227536
N-dodecyl-2-phenylquinoline-4-carboxamide
CID 4169141
N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 4197560
2-(3-butoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 56692982
1-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-pentylthiourea
CID 9220474
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
1-cyclohexyl-3-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]urea
CID 5076844
1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea
CID 22301212

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea?
The IUPAC name of 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea (CID 11838247) is 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea.
What is the SMILES notation for 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea?
The canonical SMILES for 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea is CCCCNC(=O)NNC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12.
What is the InChIKey of 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea?
The InChIKey is TZZGTDOMEGRRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-4-5-13-26-25(31)29-28-24(30)21-15-23(27-22-12-7-6-11-20(21)22)18-9-8-10-19(14-18)32-16-17(2)3/h6-12,14-15,17H,4-5,13,16H2,1-3H3,(H,28,30)(H2,26,29,31).
What are the key properties of 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea?
1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea has a molecular weight of 434.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea is sourced from PubChem (CID 11838247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).