1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea

C12H15ClN2O — CID 108910518

IUPAC1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea
SMILESCC/C=C/NC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C12H15ClN2O/c1-3-4-8-14-12(16)15-11-7-5-6-10(13)9(11)2/h4-8H,3H2,1-2H3,(H2,14,15,16)/b8-4+
InChIKeyAYJVANKAVUVLOG-XBXARRHUSA-N
MW238.72 g/mol
LogP3.69
Rot. Bonds3

About 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea

1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea (PubChem CID 108910518) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea
PubChem CID108910518
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea
SMILESCC/C=C/NC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C12H15ClN2O/c1-3-4-8-14-12(16)15-11-7-5-6-10(13)9(11)2/h4-8H,3H2,1-2H3,(H2,14,15,16)/b8-4+
InChIKeyAYJVANKAVUVLOG-XBXARRHUSA-N
XLogP3.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
1-[(E)-but-1-enyl]-3-(2-hydroxyphenyl)urea
CID 108910603
1-(3-chloro-2-methylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905323
N-(3-chloro-2-methylphenyl)-N',N'-diethylpropanediamide
CID 108951094
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606
2-chloro-N-[(3-chloro-2-methylphenyl)carbamoyl]acetamide
CID 43146029
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-N'-(2,6-dichlorophenyl)propanediamide
CID 108955128
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea (CID 108910518) is 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea is CC/C=C/NC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea?
The InChIKey is AYJVANKAVUVLOG-XBXARRHUSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-4-8-14-12(16)15-11-7-5-6-10(13)9(11)2/h4-8H,3H2,1-2H3,(H2,14,15,16)/b8-4+.
What are the key properties of 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea?
1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea has a molecular weight of 238.72 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-3-(3-chloro-2-methylphenyl)urea is sourced from PubChem (CID 108910518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).