1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea

C16H17N3O2 — CID 90580309

IUPAC1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
SMILESCCNC(=O)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C16H17N3O2/c1-2-17-16(20)19-9-3-4-11-21-14-8-7-13-6-5-10-18-15(13)12-14/h5-8,10,12H,2,9,11H2,1H3,(H2,17,19,20)
InChIKeyHFOBJJAKLFQFJF-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.94
Rot. Bonds4

About 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea

1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea (PubChem CID 90580309) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
PubChem CID90580309
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
SMILESCCNC(=O)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C16H17N3O2/c1-2-17-16(20)19-9-3-4-11-21-14-8-7-13-6-5-10-18-15(13)12-14/h5-8,10,12H,2,9,11H2,1H3,(H2,17,19,20)
InChIKeyHFOBJJAKLFQFJF-UHFFFAOYSA-N
XLogP1.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580295
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580076
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580234
N-(4-quinolin-7-yloxybut-2-ynyl)-1,3-benzothiazole-6-carboxamide
CID 90580027
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032
N-[4-(4-quinolin-7-yloxybut-2-ynylsulfamoyl)phenyl]acetamide
CID 90580327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
The IUPAC name of 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea (CID 90580309) is 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea.
What is the SMILES notation for 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
The canonical SMILES for 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea is CCNC(=O)NCC#CCOc1ccc2cccnc2c1.
What is the InChIKey of 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
The InChIKey is HFOBJJAKLFQFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-17-16(20)19-9-3-4-11-21-14-8-7-13-6-5-10-18-15(13)12-14/h5-8,10,12H,2,9,11H2,1H3,(H2,17,19,20).
What are the key properties of 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea?
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea has a molecular weight of 283.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea is sourced from PubChem (CID 90580309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).