1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea

C13H16N2O2 — CID 60804841

IUPAC1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C13H16N2O2/c1-10(2)14-13(17)15-12-7-3-5-11(9-12)6-4-8-16/h3,5,7,9-10,16H,8H2,1-2H3,(H2,14,15,17)
InChIKeyZCOMQYSTKFQJJR-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.56
Rot. Bonds2

About 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea

1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea (PubChem CID 60804841) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea
PubChem CID60804841
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C13H16N2O2/c1-10(2)14-13(17)15-12-7-3-5-11(9-12)6-4-8-16/h3,5,7,9-10,16H,8H2,1-2H3,(H2,14,15,17)
InChIKeyZCOMQYSTKFQJJR-UHFFFAOYSA-N
XLogP1.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
CID 60804851
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-phenylacetamide
CID 60803624
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
N-[3-(3-hydroxyprop-1-ynyl)phenyl]nonanamide
CID 65426940
1-ethyl-3-[3-(propan-2-ylcarbamoylamino)phenyl]urea
CID 47202672
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
3,5-difluoro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803799
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803971
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830959
3-cyclopentyl-N-[3-(3-hydroxyprop-1-ynyl)phenyl]propanamide
CID 60802431

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea (CID 60804841) is 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1cccc(C#CCO)c1.
What is the InChIKey of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea?
The InChIKey is ZCOMQYSTKFQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(2)14-13(17)15-12-7-3-5-11(9-12)6-4-8-16/h3,5,7,9-10,16H,8H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea?
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea has a molecular weight of 232.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 60804841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).