1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea

C15H20N2O2 — CID 79154096

IUPAC1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20N2O2/c1-16(2)15(19)17(3)12-14-9-6-8-13(11-14)7-4-5-10-18/h6,8-9,11,18H,5,10,12H2,1-3H3
InChIKeyZWXAXWZTSVODGN-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.53
Rot. Bonds3

About 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea

1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (PubChem CID 79154096) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
PubChem CID79154096
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20N2O2/c1-16(2)15(19)17(3)12-14-9-6-8-13(11-14)7-4-5-10-18/h6,8-9,11,18H,5,10,12H2,1-3H3
InChIKeyZWXAXWZTSVODGN-UHFFFAOYSA-N
XLogP1.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
CID 79162479
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
CID 116658755
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-1,3,3-trimethylurea
CID 79154642
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79482196
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (CID 79154096) is 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)Cc1cccc(C#CCCO)c1.
What is the InChIKey of 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The InChIKey is ZWXAXWZTSVODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-16(2)15(19)17(3)12-14-9-6-8-13(11-14)7-4-5-10-18/h6,8-9,11,18H,5,10,12H2,1-3H3.
What are the key properties of 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea has a molecular weight of 260.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 79154096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).