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

C14H18N2O2 — CID 54966584

IUPAC1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C#CCCO)cc1
InChIInChI=1S/C14H18N2O2/c1-2-15-14(18)16-11-13-8-6-12(7-9-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3,(H2,15,16,18)
InChIKeyGENXXAAXYVPHOY-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.24
Rot. Bonds4

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

1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea (PubChem CID 54966584) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea
PubChem CID54966584
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(C#CCCO)cc1
InChIInChI=1S/C14H18N2O2/c1-2-15-14(18)16-11-13-8-6-12(7-9-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3,(H2,15,16,18)
InChIKeyGENXXAAXYVPHOY-UHFFFAOYSA-N
XLogP1.24
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-propoxypropanamide
CID 62717535
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylpyrazole-3-carboxamide
CID 103121252
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-4-carboxamide
CID 79157114
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2,2-dimethylbutanamide
CID 55102917
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
1-cyclopropyl-N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]methanesulfonamide
CID 64989407
N-[2-(ethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)pyridine-2-carboxamide
CID 62959512
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 54922638
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]cyclopentanesulfonamide
CID 105361505

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea (CID 54966584) is 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea is CCNC(=O)NCc1ccc(C#CCCO)cc1.
What is the InChIKey of 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea?
The InChIKey is GENXXAAXYVPHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-15-14(18)16-11-13-8-6-12(7-9-13)5-3-4-10-17/h6-9,17H,2,4,10-11H2,1H3,(H2,15,16,18).
What are the key properties of 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea?
1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea has a molecular weight of 246.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]urea is sourced from PubChem (CID 54966584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).