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

C13H16N2O2 — CID 79154315

IUPAC3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C13H16N2O2/c1-15(2)13(17)14-12-8-5-7-11(10-12)6-3-4-9-16/h5,7-8,10,16H,4,9H2,1-2H3,(H,14,17)
InChIKeyWZJRJKBLUDLXPN-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.51
Rot. Bonds2

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

3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea (PubChem CID 79154315) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
PubChem CID79154315
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(C#CCCO)c1
InChIInChI=1S/C13H16N2O2/c1-15(2)13(17)14-12-8-5-7-11(10-12)6-3-4-9-16/h5,7-8,10,16H,4,9H2,1-2H3,(H,14,17)
InChIKeyWZJRJKBLUDLXPN-UHFFFAOYSA-N
XLogP1.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
2-ethoxy-N-[3-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60803360
N-[3-(4-hydroxybut-1-ynyl)phenyl]-3-methoxypropanamide
CID 62590238
3-ethyl-N-[3-(4-hydroxybut-1-ynyl)phenyl]thiophene-2-carboxamide
CID 79975769
phenyl N-[3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 60813714
N-[3-(4-hydroxybut-1-ynyl)phenyl]azepane-1-carboxamide
CID 79157672
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-thiophen-3-ylacetamide
CID 60803359
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
CID 116658755

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea (CID 79154315) is 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1cccc(C#CCCO)c1.
What is the InChIKey of 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea?
The InChIKey is WZJRJKBLUDLXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15(2)13(17)14-12-8-5-7-11(10-12)6-3-4-9-16/h5,7-8,10,16H,4,9H2,1-2H3,(H,14,17).
What are the key properties of 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea?
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea has a molecular weight of 232.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 79154315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).