1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea

C13H18N2O — CID 115629212

IUPAC1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea
SMILESC/C=C/CCNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H18N2O/c1-3-4-5-10-14-13(16)15-12-8-6-11(2)7-9-12/h3-4,6-9H,5,10H2,1-2H3,(H2,14,15,16)/b4-3+
InChIKeyTXRMQQWVIJFIQX-ONEGZZNKSA-N
MW218.30 g/mol
LogP3.08
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea

1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea (PubChem CID 115629212) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea
PubChem CID115629212
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea
SMILESC/C=C/CCNC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H18N2O/c1-3-4-5-10-14-13(16)15-12-8-6-11(2)7-9-12/h3-4,6-9H,5,10H2,1-2H3,(H2,14,15,16)/b4-3+
InChIKeyTXRMQQWVIJFIQX-ONEGZZNKSA-N
XLogP3.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115629281
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
1-(2-fluorophenyl)-3-[(E)-pent-3-enyl]urea
CID 115629205
1-(4-methylphenyl)-3-[(E)-prop-1-enyl]urea
CID 108909389
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
2-(4-methylphenoxy)-N-[(E)-pent-3-enyl]propanamide
CID 115627833
2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid
CID 126778666
1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
CID 76953357
1-(4-chlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874536

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea (CID 115629212) is 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea is C/C=C/CCNC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea?
The InChIKey is TXRMQQWVIJFIQX-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-4-5-10-14-13(16)15-12-8-6-11(2)7-9-12/h3-4,6-9H,5,10H2,1-2H3,(H2,14,15,16)/b4-3+.
What are the key properties of 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea?
1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea has a molecular weight of 218.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(E)-pent-3-enyl]urea is sourced from PubChem (CID 115629212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).