1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

C15H21ClN2O — CID 108914830

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1c(C)cc(C)cc1Cl)C(C)C
InChIInChI=1S/C15H21ClN2O/c1-9(2)12(5)8-17-15(19)18-14-11(4)6-10(3)7-13(14)16/h6-9H,1-5H3,(H2,17,18,19)/b12-8+
InChIKeyOZSYARRNCYLKBG-XYOKQWHBSA-N
MW280.80 g/mol
LogP4.64
Rot. Bonds3

About 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea

1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (PubChem CID 108914830) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
PubChem CID108914830
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1c(C)cc(C)cc1Cl)C(C)C
InChIInChI=1S/C15H21ClN2O/c1-9(2)12(5)8-17-15(19)18-14-11(4)6-10(3)7-13(14)16/h6-9H,1-5H3,(H2,17,18,19)/b12-8+
InChIKeyOZSYARRNCYLKBG-XYOKQWHBSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4,6-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 95155199
1-(2-chloro-4,6-dimethylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928207
1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108908195
1-(2-chloro-4,6-dimethylphenyl)-3-phenylurea
CID 731680
1-(4-amino-3-chlorophenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914663
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
4-(2-chloro-4,6-dimethylanilino)-4-oxobut-2-enoic acid
CID 1238732
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperazine-1-carboxamide
CID 108988438
1-(2-chloro-4,6-dimethylphenyl)-3-(3-methylphenyl)urea
CID 108888004
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
1-(3-chloro-4-methoxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914572

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea (CID 108914830) is 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is C/C(=C\NC(=O)Nc1c(C)cc(C)cc1Cl)C(C)C.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
The InChIKey is OZSYARRNCYLKBG-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-9(2)12(5)8-17-15(19)18-14-11(4)6-10(3)7-13(14)16/h6-9H,1-5H3,(H2,17,18,19)/b12-8+.
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea?
1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea has a molecular weight of 280.80 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea is sourced from PubChem (CID 108914830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).