1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea

C17H21N3O — CID 6466017

IUPAC1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea
SMILESCCCCc1ccc(NC(=O)NCc2ccccn2)cc1
InChIInChI=1S/C17H21N3O/c1-2-3-6-14-8-10-15(11-9-14)20-17(21)19-13-16-7-4-5-12-18-16/h4-5,7-12H,2-3,6,13H2,1H3,(H2,19,20,21)
InChIKeyKHVBLAZBHLHPDV-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea

1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea (PubChem CID 6466017) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea
PubChem CID6466017
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea
SMILESCCCCc1ccc(NC(=O)NCc2ccccn2)cc1
InChIInChI=1S/C17H21N3O/c1-2-3-6-14-8-10-15(11-9-14)20-17(21)19-13-16-7-4-5-12-18-16/h4-5,7-12H,2-3,6,13H2,1H3,(H2,19,20,21)
InChIKeyKHVBLAZBHLHPDV-UHFFFAOYSA-N
XLogP3.75
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea (CID 6466017) is 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea is CCCCc1ccc(NC(=O)NCc2ccccn2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea?
The InChIKey is KHVBLAZBHLHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-3-6-14-8-10-15(11-9-14)20-17(21)19-13-16-7-4-5-12-18-16/h4-5,7-12H,2-3,6,13H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea?
1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea has a molecular weight of 283.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 6466017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).