1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea

C13H17ClN2O — CID 108910845

IUPAC1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea
SMILESCC/C=C/NC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O/c1-2-3-9-15-13(17)16-10-8-11-4-6-12(14)7-5-11/h3-7,9H,2,8,10H2,1H3,(H2,15,16,17)/b9-3+
InChIKeyIQDDJSBAXKIWOT-YCRREMRBSA-N
MW252.75 g/mol
LogP3.11
Rot. Bonds5

About 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea

1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea (PubChem CID 108910845) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea
PubChem CID108910845
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea
SMILESCC/C=C/NC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O/c1-2-3-9-15-13(17)16-10-8-11-4-6-12(14)7-5-11/h3-7,9H,2,8,10H2,1H3,(H2,15,16,17)/b9-3+
InChIKeyIQDDJSBAXKIWOT-YCRREMRBSA-N
XLogP3.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108911218
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108908555
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108908999
1-[2-(4-chlorophenyl)ethyl]-3-(cyclohexylidenemethyl)urea
CID 108912710
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-[4-(4-chlorophenyl)butyl]-3-propylurea
CID 110357504
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47133600
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
N-[2-(4-chlorophenyl)ethyl]-3-(ethylamino)propanamide
CID 62836136
1-[2-(2-bromophenyl)ethyl]-3-[(E)-but-1-enyl]urea
CID 108910838
ethyl 3-[2-(4-chlorophenyl)ethylcarbamoylamino]propanoate
CID 108892013

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea?
The IUPAC name of 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea (CID 108910845) is 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea is CC/C=C/NC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea?
The InChIKey is IQDDJSBAXKIWOT-YCRREMRBSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-2-3-9-15-13(17)16-10-8-11-4-6-12(14)7-5-11/h3-7,9H,2,8,10H2,1H3,(H2,15,16,17)/b9-3+.
What are the key properties of 1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea?
1-[(E)-but-1-enyl]-3-[2-(4-chlorophenyl)ethyl]urea has a molecular weight of 252.75 g/mol, XLogP of 3.11, 5 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-[2-(4-chlorophenyl)ethyl]urea is sourced from PubChem (CID 108910845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).