1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea

C18H28N2O2 — CID 108874571

IUPAC1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea
SMILESCCCCN(CCC)C(=O)NCCC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28N2O2/c1-4-6-14-20(13-5-2)18(22)19-12-11-17(21)16-9-7-15(3)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H,19,22)
InChIKeyNMWBSJLMWBHSIN-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.79
Rot. Bonds9

About 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea

1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea (PubChem CID 108874571) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea.

Molecular Properties

Compound Name1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea
PubChem CID108874571
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea
SMILESCCCCN(CCC)C(=O)NCCC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28N2O2/c1-4-6-14-20(13-5-2)18(22)19-12-11-17(21)16-9-7-15(3)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H,19,22)
InChIKeyNMWBSJLMWBHSIN-UHFFFAOYSA-N
XLogP3.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea?
The IUPAC name of 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea (CID 108874571) is 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea.
What is the SMILES notation for 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea?
The canonical SMILES for 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea is CCCCN(CCC)C(=O)NCCC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea?
The InChIKey is NMWBSJLMWBHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-6-14-20(13-5-2)18(22)19-12-11-17(21)16-9-7-15(3)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H,19,22).
What are the key properties of 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea?
1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea has a molecular weight of 304.43 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(4-methylphenyl)-3-oxopropyl]-1-propylurea is sourced from PubChem (CID 108874571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).