1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea

C22H21N3O3 — CID 90579893

IUPAC1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2cccc3cccnc23)cc1
InChIInChI=1S/C22H21N3O3/c1-27-19-11-9-17(10-12-19)16-25-22(26)24-13-2-3-15-28-20-8-4-6-18-7-5-14-23-21(18)20/h4-12,14H,13,15-16H2,1H3,(H2,24,25,26)
InChIKeyGDQGQVKQWDYYNK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.12
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea

1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea (PubChem CID 90579893) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
PubChem CID90579893
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea
SMILESCOc1ccc(CNC(=O)NCC#CCOc2cccc3cccnc23)cc1
InChIInChI=1S/C22H21N3O3/c1-27-19-11-9-17(10-12-19)16-25-22(26)24-13-2-3-15-28-20-8-4-6-18-7-5-14-23-21(18)20/h4-12,14H,13,15-16H2,1H3,(H2,24,25,26)
InChIKeyGDQGQVKQWDYYNK-UHFFFAOYSA-N
XLogP3.12
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575389
2-(4-fluorophenyl)-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579752
1-(4-quinolin-8-yloxybut-2-ynyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 90579896
3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579692
N-(4-quinolin-8-yloxybut-2-ynyl)pentanamide
CID 90579647
1-[(4-methoxyphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 53184866
1-[(4-chlorophenyl)methyl]-3-(2-quinolin-8-yloxyethyl)urea
CID 112975973
2-chloro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579697
4-phenyl-N-(4-quinolin-8-yloxybut-2-ynyl)butanamide
CID 90579761
1-[(4-methoxyphenyl)methyl]-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575999
N-[(4-methoxyphenyl)methyl]-N'-quinolin-8-yloxamide
CID 108508241
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-methoxyphenoxy)but-2-ynyl]urea
CID 90575695

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea (CID 90579893) is 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea is COc1ccc(CNC(=O)NCC#CCOc2cccc3cccnc23)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea?
The InChIKey is GDQGQVKQWDYYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-19-11-9-17(10-12-19)16-25-22(26)24-13-2-3-15-28-20-8-4-6-18-7-5-14-23-21(18)20/h4-12,14H,13,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea?
1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea has a molecular weight of 375.43 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(4-quinolin-8-yloxybut-2-ynyl)urea is sourced from PubChem (CID 90579893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).