1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea

C18H20N2O3 — CID 111473538

IUPAC1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)NCC(C)(O)c2cc(C)oc2C)c1
InChIInChI=1S/C18H20N2O3/c1-5-14-7-6-8-15(10-14)20-17(21)19-11-18(4,22)16-9-12(2)23-13(16)3/h1,6-10,22H,11H2,2-4H3,(H2,19,20,21)
InChIKeyPLCYKGCNQOYEOD-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.91
Rot. Bonds4

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea (PubChem CID 111473538) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
PubChem CID111473538
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
SMILESC#Cc1cccc(NC(=O)NCC(C)(O)c2cc(C)oc2C)c1
InChIInChI=1S/C18H20N2O3/c1-5-14-7-6-8-15(10-14)20-17(21)19-11-18(4,22)16-9-12(2)23-13(16)3/h1,6-10,22H,11H2,2-4H3,(H2,19,20,21)
InChIKeyPLCYKGCNQOYEOD-UHFFFAOYSA-N
XLogP2.91
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(2-propan-2-ylphenyl)urea
CID 111472886
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]acetamide
CID 111478975
1-(2-cyclopropylpyrimidin-5-yl)-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]urea
CID 111474644
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-[(4-methylphenyl)methyl]urea
CID 111478668
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(2-methoxy-4-methylphenyl)urea
CID 111474071
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-hydroxybenzamide
CID 110025605
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea?
The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea (CID 111473538) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea.
What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea?
The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea is C#Cc1cccc(NC(=O)NCC(C)(O)c2cc(C)oc2C)c1.
What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea?
The InChIKey is PLCYKGCNQOYEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-5-14-7-6-8-15(10-14)20-17(21)19-11-18(4,22)16-9-12(2)23-13(16)3/h1,6-10,22H,11H2,2-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea?
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea has a molecular weight of 312.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea is sourced from PubChem (CID 111473538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).