1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea

C20H19N3O2 — CID 769387

IUPAC1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C20H19N3O2/c1-25-19-4-2-3-18(14-19)23-20(24)22-17-7-5-15(6-8-17)13-16-9-11-21-12-10-16/h2-12,14H,13H2,1H3,(H2,22,23,24)
InChIKeyRJGRZEFNIAMZRB-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.32
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea

1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea (PubChem CID 769387) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
PubChem CID769387
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c1
InChIInChI=1S/C20H19N3O2/c1-25-19-4-2-3-18(14-19)23-20(24)22-17-7-5-15(6-8-17)13-16-9-11-21-12-10-16/h2-12,14H,13H2,1H3,(H2,22,23,24)
InChIKeyRJGRZEFNIAMZRB-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea (CID 769387) is 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea is COc1cccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The InChIKey is RJGRZEFNIAMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-25-19-4-2-3-18(14-19)23-20(24)22-17-7-5-15(6-8-17)13-16-9-11-21-12-10-16/h2-12,14H,13H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea has a molecular weight of 333.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea is sourced from PubChem (CID 769387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).