1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

C14H18Cl2N2O — CID 108914944

IUPAC1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1cc(Cl)ccc1Cl)C(C)(C)C
InChIInChI=1S/C14H18Cl2N2O/c1-9(14(2,3)4)8-17-13(19)18-12-7-10(15)5-6-11(12)16/h5-8H,1-4H3,(H2,17,18,19)/b9-8+
InChIKeyIQUJYINWBSFIDW-CMDGGOBGSA-N
MW301.22 g/mol
LogP5.06
Rot. Bonds2

About 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea

1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (PubChem CID 108914944) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
PubChem CID108914944
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
SMILESC/C(=C\NC(=O)Nc1cc(Cl)ccc1Cl)C(C)(C)C
InChIInChI=1S/C14H18Cl2N2O/c1-9(14(2,3)4)8-17-13(19)18-12-7-10(15)5-6-11(12)16/h5-8H,1-4H3,(H2,17,18,19)/b9-8+
InChIKeyIQUJYINWBSFIDW-CMDGGOBGSA-N
XLogP5.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.22
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dichlorophenyl)-3-[(E)-prop-1-enyl]urea
CID 108909411
1-(2,5-dichlorophenyl)-3-(3-hydroxy-2,3-dimethylbutan-2-yl)urea
CID 103916783
1-(2,5-dichlorophenyl)-3-(3-oxobutan-2-yl)urea
CID 64994195
1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914972
1-(5-chloro-2-hydroxyphenyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914686
N-(2,5-dichlorophenyl)-2,2-dimethylbutanamide
CID 4629651
N-(2,5-dichlorophenyl)-2-methyl-2-(methylamino)propanamide
CID 62834105
2-chloro-N-(2,5-dichlorophenyl)-3-oxobutanamide
CID 142639963
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
1-(carbamoylamino)-3-(2,5-dichlorophenyl)urea
CID 75369271
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
2-chloro-N-[(2,5-dichlorophenyl)carbamoyl]propanamide
CID 43145990

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea (CID 108914944) is 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is C/C(=C\NC(=O)Nc1cc(Cl)ccc1Cl)C(C)(C)C.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
The InChIKey is IQUJYINWBSFIDW-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c1-9(14(2,3)4)8-17-13(19)18-12-7-10(15)5-6-11(12)16/h5-8H,1-4H3,(H2,17,18,19)/b9-8+.
What are the key properties of 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea?
1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea has a molecular weight of 301.22 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea is sourced from PubChem (CID 108914944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).