1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea

C18H18N2O2 — CID 111566381

IUPAC1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCCCO)Nc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H18N2O2/c21-14-6-13-19-18(22)20-17-10-5-4-9-16(17)12-11-15-7-2-1-3-8-15/h1-5,7-10,21H,6,13-14H2,(H2,19,20,22)
InChIKeyHXWQDTXJYIHZOK-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.59
Rot. Bonds4

About 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea

1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea (PubChem CID 111566381) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea
PubChem CID111566381
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCCCO)Nc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H18N2O2/c21-14-6-13-19-18(22)20-17-10-5-4-9-16(17)12-11-15-7-2-1-3-8-15/h1-5,7-10,21H,6,13-14H2,(H2,19,20,22)
InChIKeyHXWQDTXJYIHZOK-UHFFFAOYSA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
N-(2-cyanophenyl)-3-phenylprop-2-ynamide
CID 6465612
2-phenyl-N-[2-(2-phenylethynyl)phenyl]propanamide
CID 11508117
1-(5-hydroxypentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108887689
1-(3-hydroxypropyl)-3-(2-thiophen-2-ylphenyl)urea
CID 110891086
1-(3-hydroxypropyl)-3-(2-propoxyphenyl)urea
CID 110890857
4-[2-(2-phenylethynyl)anilino]butan-2-one
CID 86040634
1-(3-hydroxypropyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
CID 111618299
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
1-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(3-hydroxypropyl)urea
CID 110891302
4-(hydroxymethyl)-N-[2-(2-phenylethynyl)phenyl]piperidine-1-carboxamide
CID 111566379

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea (CID 111566381) is 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea is O=C(NCCCO)Nc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea?
The InChIKey is HXWQDTXJYIHZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-14-6-13-19-18(22)20-17-10-5-4-9-16(17)12-11-15-7-2-1-3-8-15/h1-5,7-10,21H,6,13-14H2,(H2,19,20,22).
What are the key properties of 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea?
1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea has a molecular weight of 294.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[2-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 111566381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).