1-butan-2-yl-3-(3-methoxyphenyl)urea

C12H18N2O2 — CID 17267303

IUPAC1-butan-2-yl-3-(3-methoxyphenyl)urea
SMILESCCC(C)NC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C12H18N2O2/c1-4-9(2)13-12(15)14-10-6-5-7-11(8-10)16-3/h5-9H,4H2,1-3H3,(H2,13,14,15)
InChIKeyMOKKSFXBYYSPAJ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.62
Rot. Bonds4

About 1-butan-2-yl-3-(3-methoxyphenyl)urea

1-butan-2-yl-3-(3-methoxyphenyl)urea (PubChem CID 17267303) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-methoxyphenyl)urea
PubChem CID17267303
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-butan-2-yl-3-(3-methoxyphenyl)urea
SMILESCCC(C)NC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C12H18N2O2/c1-4-9(2)13-12(15)14-10-6-5-7-11(8-10)16-3/h5-9H,4H2,1-3H3,(H2,13,14,15)
InChIKeyMOKKSFXBYYSPAJ-UHFFFAOYSA-N
XLogP2.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-butan-2-yl-3-(3-methoxyphenyl)urea (CID 17267303) is 1-butan-2-yl-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(3-methoxyphenyl)urea is CCC(C)NC(=O)Nc1cccc(OC)c1.
What is the InChIKey of 1-butan-2-yl-3-(3-methoxyphenyl)urea?
The InChIKey is MOKKSFXBYYSPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-9(2)13-12(15)14-10-6-5-7-11(8-10)16-3/h5-9H,4H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-butan-2-yl-3-(3-methoxyphenyl)urea?
1-butan-2-yl-3-(3-methoxyphenyl)urea has a molecular weight of 222.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 17267303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).