1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea

C14H23N3O — CID 38948989

IUPAC1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCCCCNC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-4-5-10-15-14(18)16-11-12-6-8-13(9-7-12)17(2)3/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16,18)
InChIKeyURVABCZOXXTZCK-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.35
Rot. Bonds6

About 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea

1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea (PubChem CID 38948989) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
PubChem CID38948989
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea
SMILESCCCCNC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-4-5-10-15-14(18)16-11-12-6-8-13(9-7-12)17(2)3/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16,18)
InChIKeyURVABCZOXXTZCK-UHFFFAOYSA-N
XLogP2.35
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.35
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[[4-(dimethylamino)phenyl]methylcarbamoylamino]heptanoylazanium
CID 142989747
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111151748
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
N-[[4-(dimethylamino)phenyl]methyl]octadecanamide
CID 154276818
1-butyl-3-[[4-(1-hydroxyethyl)phenyl]methyl]urea
CID 51102905
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924358
1-[[4-(dimethylamino)phenyl]methyl]-3-prop-2-enylurea
CID 38949005

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea?
The IUPAC name of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea (CID 38948989) is 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea is CCCCNC(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea?
The InChIKey is URVABCZOXXTZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-5-10-15-14(18)16-11-12-6-8-13(9-7-12)17(2)3/h6-9H,4-5,10-11H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea?
1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea has a molecular weight of 249.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(dimethylamino)phenyl]methyl]urea is sourced from PubChem (CID 38948989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).