1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea

C13H18N2O2 — CID 64994342

IUPAC1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCC(=O)C(C)C)c1
InChIInChI=1S/C13H18N2O2/c1-9(2)12(16)8-14-13(17)15-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H2,14,15,17)
InChIKeyXYIBZTONXJURDV-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.34
Rot. Bonds4

About 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea

1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea (PubChem CID 64994342) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
PubChem CID64994342
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCC(=O)C(C)C)c1
InChIInChI=1S/C13H18N2O2/c1-9(2)12(16)8-14-13(17)15-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H2,14,15,17)
InChIKeyXYIBZTONXJURDV-UHFFFAOYSA-N
XLogP2.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
1-(3-methylphenyl)-3-(2-methylprop-2-enyl)urea
CID 114619451
N-(5-methylhexan-2-yl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 86983414
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197
N-(3-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 772239
3-methyl-2-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanamide
CID 86983305
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
2-[(3,4-difluorophenyl)carbamoylamino]-N-(3-methylphenyl)acetamide
CID 42663674
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)propanoic acid
CID 19754797
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea (CID 64994342) is 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCC(=O)C(C)C)c1.
What is the InChIKey of 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea?
The InChIKey is XYIBZTONXJURDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)12(16)8-14-13(17)15-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea?
1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea has a molecular weight of 234.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 64994342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).