1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea

C21H27N3O2 — CID 166236161

IUPAC1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea
SMILESCc1ccc(C(C)CNC(=O)NC2CCOC(c3ccncc3)C2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-3-5-17(6-4-15)16(2)14-23-21(25)24-19-9-12-26-20(13-19)18-7-10-22-11-8-18/h3-8,10-11,16,19-20H,9,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyCPXBFQSZGYMMLN-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.71
Rot. Bonds5

About 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea

1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea (PubChem CID 166236161) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea
PubChem CID166236161
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea
SMILESCc1ccc(C(C)CNC(=O)NC2CCOC(c3ccncc3)C2)cc1
InChIInChI=1S/C21H27N3O2/c1-15-3-5-17(6-4-15)16(2)14-23-21(25)24-19-9-12-26-20(13-19)18-7-10-22-11-8-18/h3-8,10-11,16,19-20H,9,12-14H2,1-2H3,(H2,23,24,25)
InChIKeyCPXBFQSZGYMMLN-UHFFFAOYSA-N
XLogP3.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea?
The IUPAC name of 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea (CID 166236161) is 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea.
What is the SMILES notation for 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea?
The canonical SMILES for 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea is Cc1ccc(C(C)CNC(=O)NC2CCOC(c3ccncc3)C2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea?
The InChIKey is CPXBFQSZGYMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-3-5-17(6-4-15)16(2)14-23-21(25)24-19-9-12-26-20(13-19)18-7-10-22-11-8-18/h3-8,10-11,16,19-20H,9,12-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea?
1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea has a molecular weight of 353.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)propyl]-3-(2-pyridin-4-yloxan-4-yl)urea is sourced from PubChem (CID 166236161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).