1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea

C13H19N3O — CID 38949005

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3O/c1-4-9-14-13(17)15-10-11-5-7-12(8-6-11)16(2)3/h4-8H,1,9-10H2,2-3H3,(H2,14,15,17)
InChIKeyARVJLBFCDOJHEE-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.74
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea

1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea (PubChem CID 38949005) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea
PubChem CID38949005
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3O/c1-4-9-14-13(17)15-10-11-5-7-12(8-6-11)16(2)3/h4-8H,1,9-10H2,2-3H3,(H2,14,15,17)
InChIKeyARVJLBFCDOJHEE-UHFFFAOYSA-N
XLogP1.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
1-[(4-ethoxyphenyl)methyl]-3-prop-2-enylurea
CID 108884465
N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-prop-2-enyloxamide
CID 16891475
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38948989
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-prop-2-enyloxamide
CID 16891976
7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium
CID 142989747
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
1-[(2-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949067
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoroacetamide
CID 62489903
1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 38949413

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea (CID 38949005) is 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea is C=CCNC(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea?
The InChIKey is ARVJLBFCDOJHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-9-14-13(17)15-10-11-5-7-12(8-6-11)16(2)3/h4-8H,1,9-10H2,2-3H3,(H2,14,15,17).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea?
1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea has a molecular weight of 233.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea is sourced from PubChem (CID 38949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).