3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea

C17H22N2O2 — CID 116658755

IUPAC3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
SMILESCN(Cc1cccc(C#CCCO)c1)C(=O)NC1CCC1
InChIInChI=1S/C17H22N2O2/c1-19(17(21)18-16-9-5-10-16)13-15-8-4-7-14(12-15)6-2-3-11-20/h4,7-8,12,16,20H,3,5,9-11,13H2,1H3,(H,18,21)
InChIKeyHIVNBCKPEZUQFC-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.11
Rot. Bonds4

About 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea

3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea (PubChem CID 116658755) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
PubChem CID116658755
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
SMILESCN(Cc1cccc(C#CCCO)c1)C(=O)NC1CCC1
InChIInChI=1S/C17H22N2O2/c1-19(17(21)18-16-9-5-10-16)13-15-8-4-7-14(12-15)6-2-3-11-20/h4,7-8,12,16,20H,3,5,9-11,13H2,1H3,(H,18,21)
InChIKeyHIVNBCKPEZUQFC-UHFFFAOYSA-N
XLogP2.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.11
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

3-cyclobutyl-1-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 116658760
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
CID 79162479
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969840
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
CID 116658735
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 60817013

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea (CID 116658755) is 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea is CN(Cc1cccc(C#CCCO)c1)C(=O)NC1CCC1.
What is the InChIKey of 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea?
The InChIKey is HIVNBCKPEZUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-19(17(21)18-16-9-5-10-16)13-15-8-4-7-14(12-15)6-2-3-11-20/h4,7-8,12,16,20H,3,5,9-11,13H2,1H3,(H,18,21).
What are the key properties of 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea?
3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea has a molecular weight of 286.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 116658755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).