1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea

C21H36N4O2 — CID 58918481

IUPAC1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
SMILESCCCCC(CC)CNC(=O)Nc1cccc(NC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C21H36N4O2/c1-7-9-11-16(8-2)14-22-19(26)23-17-12-10-13-18(15(17)3)24-20(27)25-21(4,5)6/h10,12-13,16H,7-9,11,14H2,1-6H3,(H2,22,23,26)(H2,24,25,27)
InChIKeyWUURXMHHACUTEF-UHFFFAOYSA-N
MW376.55 g/mol
LogP5.25
Rot. Bonds8

About 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea

1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea (PubChem CID 58918481) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
PubChem CID58918481
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
SMILESCCCCC(CC)CNC(=O)Nc1cccc(NC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C21H36N4O2/c1-7-9-11-16(8-2)14-22-19(26)23-17-12-10-13-18(15(17)3)24-20(27)25-21(4,5)6/h10,12-13,16H,7-9,11,14H2,1-6H3,(H2,22,23,26)(H2,24,25,27)
InChIKeyWUURXMHHACUTEF-UHFFFAOYSA-N
XLogP5.25
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-3-(2-ethylhexyl)urea
CID 129089188
1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea
CID 58918478
1-[(2R)-2-ethylhexyl]-3-[3-[[(2R)-2-ethylhexyl]carbamoylamino]-4-methylphenyl]urea
CID 101499424
N-(2-ethylhexyl)-N'-(2-ethylphenyl)oxamide
CID 4656011
(2S,7S)-7-ethyl-N-(2-methylphenyl)-2-pentylundecanamide
CID 92692901
[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl] cyanate
CID 154593824
1-(2-ethylhex-5-enyl)-3-[3-(2-ethylhexylcarbamoylamino)-4-methylphenyl]urea
CID 102416260
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935
N-(2-ethylhexyl)-N'-phenyloxamide
CID 3102544
1-(2-ethylhexyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 55739531
2-N,6-N-bis(2-ethylhexyl)pyridine-2,6-dicarboxamide
CID 5210058
3-bromo-N-(2-ethylhexyl)-2-methylaniline
CID 107633893

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea (CID 58918481) is 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea is CCCCC(CC)CNC(=O)Nc1cccc(NC(=O)NC(C)(C)C)c1C.
What is the InChIKey of 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea?
The InChIKey is WUURXMHHACUTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-7-9-11-16(8-2)14-22-19(26)23-17-12-10-13-18(15(17)3)24-20(27)25-21(4,5)6/h10,12-13,16H,7-9,11,14H2,1-6H3,(H2,22,23,26)(H2,24,25,27).
What are the key properties of 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea?
1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea has a molecular weight of 376.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea is sourced from PubChem (CID 58918481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).