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

C16H22N2O2 — CID 79162479

IUPAC1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
SMILESCCN(C)C(=O)N(C)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22N2O2/c1-4-17(2)16(20)18(3)13-15-10-7-9-14(12-15)8-5-6-11-19/h7,9-10,12,19H,4,6,11,13H2,1-3H3
InChIKeyBAQQYZGIZOWFCA-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.92
Rot. Bonds4

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

1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea (PubChem CID 79162479) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
PubChem CID79162479
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
SMILESCCN(C)C(=O)N(C)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C16H22N2O2/c1-4-17(2)16(20)18(3)13-15-10-7-9-14(12-15)8-5-6-11-19/h7,9-10,12,19H,4,6,11,13H2,1-3H3
InChIKeyBAQQYZGIZOWFCA-UHFFFAOYSA-N
XLogP1.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.92
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-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
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-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
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
1-ethyl-3-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1,3-dimethylurea
CID 79162956
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969840
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79482196
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea?
The IUPAC name of 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea (CID 79162479) is 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea.
What is the SMILES notation for 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea?
The canonical SMILES for 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea is CCN(C)C(=O)N(C)Cc1cccc(C#CCCO)c1.
What is the InChIKey of 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea?
The InChIKey is BAQQYZGIZOWFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-17(2)16(20)18(3)13-15-10-7-9-14(12-15)8-5-6-11-19/h7,9-10,12,19H,4,6,11,13H2,1-3H3.
What are the key properties of 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea?
1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea has a molecular weight of 274.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea is sourced from PubChem (CID 79162479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).