1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea

C24H27N3O2 — CID 70896703

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1ccc(C(C)(C)C)cc1N(C(N)=O)c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C24H27N3O2/c1-24(2,3)19-7-10-22(29-4)21(16-19)27(23(25)28)20-8-5-17(6-9-20)15-18-11-13-26-14-12-18/h5-14,16H,15H2,1-4H3,(H2,25,28)
InChIKeyPRCKBCHUTPZVCC-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.20
Rot. Bonds5

About 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea

1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea (PubChem CID 70896703) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea
PubChem CID70896703
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1ccc(C(C)(C)C)cc1N(C(N)=O)c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C24H27N3O2/c1-24(2,3)19-7-10-22(29-4)21(16-19)27(23(25)28)20-8-5-17(6-9-20)15-18-11-13-26-14-12-18/h5-14,16H,15H2,1-4H3,(H2,25,28)
InChIKeyPRCKBCHUTPZVCC-UHFFFAOYSA-N
XLogP5.20
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea (CID 70896703) is 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea is COc1ccc(C(C)(C)C)cc1N(C(N)=O)c1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea?
The InChIKey is PRCKBCHUTPZVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-24(2,3)19-7-10-22(29-4)21(16-19)27(23(25)28)20-8-5-17(6-9-20)15-18-11-13-26-14-12-18/h5-14,16H,15H2,1-4H3,(H2,25,28).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea?
1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea has a molecular weight of 389.50 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)phenyl]urea is sourced from PubChem (CID 70896703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).