1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea

C17H18ClN3O2 — CID 166303040

IUPAC1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea
SMILESCOC1CC(NC(=O)Nc2cc(Cl)cc(-c3ccncc3)c2)C1
InChIInChI=1S/C17H18ClN3O2/c1-23-16-9-15(10-16)21-17(22)20-14-7-12(6-13(18)8-14)11-2-4-19-5-3-11/h2-8,15-16H,9-10H2,1H3,(H2,20,21,22)
InChIKeyTYEUZEXXSRLAOR-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.70
Rot. Bonds4

About 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea

1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea (PubChem CID 166303040) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea.

Molecular Properties

Compound Name1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea
PubChem CID166303040
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea
SMILESCOC1CC(NC(=O)Nc2cc(Cl)cc(-c3ccncc3)c2)C1
InChIInChI=1S/C17H18ClN3O2/c1-23-16-9-15(10-16)21-17(22)20-14-7-12(6-13(18)8-14)11-2-4-19-5-3-11/h2-8,15-16H,9-10H2,1H3,(H2,20,21,22)
InChIKeyTYEUZEXXSRLAOR-UHFFFAOYSA-N
XLogP3.70
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea?
The IUPAC name of 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea (CID 166303040) is 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea.
What is the SMILES notation for 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea?
The canonical SMILES for 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea is COC1CC(NC(=O)Nc2cc(Cl)cc(-c3ccncc3)c2)C1.
What is the InChIKey of 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea?
The InChIKey is TYEUZEXXSRLAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-23-16-9-15(10-16)21-17(22)20-14-7-12(6-13(18)8-14)11-2-4-19-5-3-11/h2-8,15-16H,9-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea?
1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea has a molecular weight of 331.80 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-pyridin-4-ylphenyl)-3-(3-methoxycyclobutyl)urea is sourced from PubChem (CID 166303040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).