1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea

C20H19N3O2 — CID 68521624

IUPAC1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C20H19N3O2/c1-25-19-4-2-3-15(13-19)14-22-20(24)23-18-7-5-16(6-8-18)17-9-11-21-12-10-17/h2-13H,14H2,1H3,(H2,22,23,24)
InChIKeyCROXCALJUWWTLQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.08
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea

1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea (PubChem CID 68521624) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea
PubChem CID68521624
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C20H19N3O2/c1-25-19-4-2-3-15(13-19)14-22-20(24)23-18-7-5-16(6-8-18)17-9-11-21-12-10-17/h2-13H,14H2,1H3,(H2,22,23,24)
InChIKeyCROXCALJUWWTLQ-UHFFFAOYSA-N
XLogP4.08
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea (CID 68521624) is 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea is COc1cccc(CNC(=O)Nc2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea?
The InChIKey is CROXCALJUWWTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-25-19-4-2-3-15(13-19)14-22-20(24)23-18-7-5-16(6-8-18)17-9-11-21-12-10-17/h2-13H,14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea?
1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea has a molecular weight of 333.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-ylphenyl)urea is sourced from PubChem (CID 68521624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).