1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea

C16H16ClN3O3 — CID 167809717

IUPAC1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea
SMILESO=C(NCc1cc(Oc2cccc(Cl)c2)ccn1)NC1COC1
InChIInChI=1S/C16H16ClN3O3/c17-11-2-1-3-14(6-11)23-15-4-5-18-12(7-15)8-19-16(21)20-13-9-22-10-13/h1-7,13H,8-10H2,(H2,19,20,21)
InChIKeyLTZBMDNGCZTDGY-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.73
Rot. Bonds5

About 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea

1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea (PubChem CID 167809717) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea.

Molecular Properties

Compound Name1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea
PubChem CID167809717
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea
SMILESO=C(NCc1cc(Oc2cccc(Cl)c2)ccn1)NC1COC1
InChIInChI=1S/C16H16ClN3O3/c17-11-2-1-3-14(6-11)23-15-4-5-18-12(7-15)8-19-16(21)20-13-9-22-10-13/h1-7,13H,8-10H2,(H2,19,20,21)
InChIKeyLTZBMDNGCZTDGY-UHFFFAOYSA-N
XLogP2.73
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea?
The IUPAC name of 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea (CID 167809717) is 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea.
What is the SMILES notation for 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea?
The canonical SMILES for 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea is O=C(NCc1cc(Oc2cccc(Cl)c2)ccn1)NC1COC1.
What is the InChIKey of 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea?
The InChIKey is LTZBMDNGCZTDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-11-2-1-3-14(6-11)23-15-4-5-18-12(7-15)8-19-16(21)20-13-9-22-10-13/h1-7,13H,8-10H2,(H2,19,20,21).
What are the key properties of 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea?
1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea has a molecular weight of 333.78 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]-3-(oxetan-3-yl)urea is sourced from PubChem (CID 167809717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).