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

C17H28N4O2 — CID 58918478

IUPAC1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea
SMILESCc1c(NC(=O)NC(C)(C)C)cccc1NC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-11-12(18-14(22)20-16(2,3)4)9-8-10-13(11)19-15(23)21-17(5,6)7/h8-10H,1-7H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyRJYAFQILJMTYHH-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.84
Rot. Bonds2

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

1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea (PubChem CID 58918478) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea
PubChem CID58918478
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea
SMILESCc1c(NC(=O)NC(C)(C)C)cccc1NC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-11-12(18-14(22)20-16(2,3)4)9-8-10-13(11)19-15(23)21-17(5,6)7/h8-10H,1-7H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyRJYAFQILJMTYHH-UHFFFAOYSA-N
XLogP3.84
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-[3-(2-ethylhexylcarbamoylamino)-2-methylphenyl]urea
CID 58918481
2-[2-(tert-butylcarbamoylamino)phenyl]acetic acid
CID 62535532
1-tert-butyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 5016526
1-(2,3-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754138
N'-tert-butyl-N-(2,3-dimethylphenyl)propanediamide
CID 108951456
1-tert-butyl-3-[2-(ethylaminomethyl)phenyl]urea
CID 43602424
1-tert-butyl-3-(2-carbamothioyl-3-fluorophenyl)urea
CID 43581015
N-(tert-butylcarbamoyl)-2-(2,3-dimethylanilino)propanamide
CID 51242343
N'-tert-butyl-N-(3-chloro-2-methylphenyl)propanediamide
CID 108951471
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
1-tert-butyl-3-(3-methyl-4-pyridinyl)urea
CID 103881214
N-tert-butyl-3-(carbamothioylamino)-2-methylbenzamide
CID 169356943

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea (CID 58918478) is 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea is Cc1c(NC(=O)NC(C)(C)C)cccc1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea?
The InChIKey is RJYAFQILJMTYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11-12(18-14(22)20-16(2,3)4)9-8-10-13(11)19-15(23)21-17(5,6)7/h8-10H,1-7H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea?
1-tert-butyl-3-[3-(tert-butylcarbamoylamino)-2-methylphenyl]urea has a molecular weight of 320.44 g/mol, XLogP of 3.84, 2 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-(tert-butylcarbamoylamino)-2-methylphenyl]urea is sourced from PubChem (CID 58918478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).