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

C14H18N2O2 — CID 79153083

IUPAC1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1ccc(C#CCO)cc1
InChIInChI=1S/C14H18N2O2/c1-15(2)14(18)16(3)11-13-8-6-12(7-9-13)5-4-10-17/h6-9,17H,10-11H2,1-3H3
InChIKeyABMHAXXUGKILIP-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.14
Rot. Bonds2

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

1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (PubChem CID 79153083) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
PubChem CID79153083
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)Cc1ccc(C#CCO)cc1
InChIInChI=1S/C14H18N2O2/c1-15(2)14(18)16(3)11-13-8-6-12(7-9-13)5-4-10-17/h6-9,17H,10-11H2,1-3H3
InChIKeyABMHAXXUGKILIP-UHFFFAOYSA-N
XLogP1.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.14
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-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide
CID 80596295
2-[[4-(3-hydroxyprop-1-ynyl)phenyl]methylamino]-N,N-dimethylacetamide
CID 131900582
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154209
3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970088
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 79161452
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 54991877
3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 55125764
3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 56875011
ethane;3-(4-fluorophenyl)prop-2-yn-1-ol
CID 163382607
3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79491415

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea (CID 79153083) is 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)Cc1ccc(C#CCO)cc1.
What is the InChIKey of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
The InChIKey is ABMHAXXUGKILIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15(2)14(18)16(3)11-13-8-6-12(7-9-13)5-4-10-17/h6-9,17H,10-11H2,1-3H3.
What are the key properties of 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea?
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea has a molecular weight of 246.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea is sourced from PubChem (CID 79153083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).