1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea

C23H27N3O2 — CID 108882910

IUPAC1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C23H27N3O2/c1-23(2,3)18-10-12-19(13-11-18)28-16-6-15-25-22(27)26-20-9-4-7-17-8-5-14-24-21(17)20/h4-5,7-14H,6,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyFASBTUJGWIJHEP-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.12
Rot. Bonds6

About 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea

1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea (PubChem CID 108882910) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea
PubChem CID108882910
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C23H27N3O2/c1-23(2,3)18-10-12-19(13-11-18)28-16-6-15-25-22(27)26-20-9-4-7-17-8-5-14-24-21(17)20/h4-5,7-14H,6,15-16H2,1-3H3,(H2,25,26,27)
InChIKeyFASBTUJGWIJHEP-UHFFFAOYSA-N
XLogP5.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-tert-butylphenoxy)propyl]-3-(2-chloro-3-pyridinyl)urea
CID 108882793
1-[3-(4-tert-butylphenoxy)propyl]-3-(6-methyl-2-pyridinyl)urea
CID 108882838
1-propyl-3-quinolin-8-ylurea
CID 13078451
1-[2-(4-tert-butylphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112972906
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-quinolin-8-ylurea
CID 112974813
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893
1-quinolin-8-yl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
CID 48768630
1-[2-(2-fluorophenoxy)ethyl]-3-quinolin-8-ylurea
CID 112970303
N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
CID 108954735
1-[3-(4-tert-butylphenoxy)propyl]-3-ethylurea
CID 108882801
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea (CID 108882910) is 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea is CC(C)(C)c1ccc(OCCCNC(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea?
The InChIKey is FASBTUJGWIJHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-23(2,3)18-10-12-19(13-11-18)28-16-6-15-25-22(27)26-20-9-4-7-17-8-5-14-24-21(17)20/h4-5,7-14H,6,15-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea?
1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea has a molecular weight of 377.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]-3-quinolin-8-ylurea is sourced from PubChem (CID 108882910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).