1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea

C14H20N2O2 — CID 110612625

IUPAC1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea
SMILESCCC(C)NC(=O)Nc1cc(C(C)=O)ccc1C
InChIInChI=1S/C14H20N2O2/c1-5-10(3)15-14(18)16-13-8-12(11(4)17)7-6-9(13)2/h6-8,10H,5H2,1-4H3,(H2,15,16,18)
InChIKeyFIYLMBPUAUNPHS-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.12
Rot. Bonds4

About 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea

1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea (PubChem CID 110612625) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea.

Molecular Properties

Compound Name1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea
PubChem CID110612625
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea
SMILESCCC(C)NC(=O)Nc1cc(C(C)=O)ccc1C
InChIInChI=1S/C14H20N2O2/c1-5-10(3)15-14(18)16-13-8-12(11(4)17)7-6-9(13)2/h6-8,10H,5H2,1-4H3,(H2,15,16,18)
InChIKeyFIYLMBPUAUNPHS-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-acetyl-2-methylphenyl)-3-(2-methylpropyl)urea
CID 110612624
1-(5-acetyl-2-methylphenyl)-3-(3-methylbutyl)urea
CID 110618442
N,N,4-trimethyl-3-(pentan-2-ylcarbamoylamino)benzamide
CID 47041438
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
1-[4-methyl-3-(propan-2-ylamino)phenyl]ethanone
CID 59080758
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
3-[[(2S)-4-(4-hydroxyphenyl)butan-2-yl]carbamoylamino]-4-methylbenzamide
CID 168974018
3-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 65048714
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
1-butan-2-yl-3-(2-sulfanylphenyl)urea
CID 108886298
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
4-methyl-3-(propanoylamino)-N-propan-2-ylbenzamide
CID 131895786

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea?
The IUPAC name of 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea (CID 110612625) is 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea.
What is the SMILES notation for 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea?
The canonical SMILES for 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea is CCC(C)NC(=O)Nc1cc(C(C)=O)ccc1C.
What is the InChIKey of 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea?
The InChIKey is FIYLMBPUAUNPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-10(3)15-14(18)16-13-8-12(11(4)17)7-6-9(13)2/h6-8,10H,5H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea?
1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea has a molecular weight of 248.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-methylphenyl)-3-butan-2-ylurea is sourced from PubChem (CID 110612625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).