1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea

C14H20N2O — CID 108907214

IUPAC1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea
SMILESCCCCNC(=O)N/C=C/c1ccc(C)cc1
InChIInChI=1S/C14H20N2O/c1-3-4-10-15-14(17)16-11-9-13-7-5-12(2)6-8-13/h5-9,11H,3-4,10H2,1-2H3,(H2,15,16,17)/b11-9+
InChIKeyKSAPOLCOQROWDZ-PKNBQFBNSA-N
MW232.33 g/mol
LogP3.07
Rot. Bonds5

About 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea

1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea (PubChem CID 108907214) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea
PubChem CID108907214
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea
SMILESCCCCNC(=O)N/C=C/c1ccc(C)cc1
InChIInChI=1S/C14H20N2O/c1-3-4-10-15-14(17)16-11-9-13-7-5-12(2)6-8-13/h5-9,11H,3-4,10H2,1-2H3,(H2,15,16,17)/b11-9+
InChIKeyKSAPOLCOQROWDZ-PKNBQFBNSA-N
XLogP3.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]propanoic acid
CID 108907171
1-[(E)-2-(4-methylphenyl)ethenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108907300
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-propylurea
CID 108908294
1-[(E)-2-phenylethenyl]-3-propylurea
CID 108903089
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108908257
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
S-[(E)-3-(4-methylphenyl)prop-2-enyl] N-butylcarbamothioate
CID 46854308
1-[(E)-2-(4-methoxyphenyl)ethenyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108907884
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-pentylurea
CID 108906578
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-hydroxypropyl)urea
CID 108908089

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea?
The IUPAC name of 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea (CID 108907214) is 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea.
What is the SMILES notation for 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea?
The canonical SMILES for 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea is CCCCNC(=O)N/C=C/c1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea?
The InChIKey is KSAPOLCOQROWDZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-4-10-15-14(17)16-11-9-13-7-5-12(2)6-8-13/h5-9,11H,3-4,10H2,1-2H3,(H2,15,16,17)/b11-9+.
What are the key properties of 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea?
1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea has a molecular weight of 232.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea is sourced from PubChem (CID 108907214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).