1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea

C17H16N2O2 — CID 60804851

IUPAC1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(C#CCO)c2)c1
InChIInChI=1S/C17H16N2O2/c1-13-5-2-8-15(11-13)18-17(21)19-16-9-3-6-14(12-16)7-4-10-20/h2-3,5-6,8-9,11-12,20H,10H2,1H3,(H2,18,19,21)
InChIKeyQRDDNBKBSPOOCP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.98
Rot. Bonds2

About 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea

1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 60804851) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
PubChem CID60804851
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(C#CCO)c2)c1
InChIInChI=1S/C17H16N2O2/c1-13-5-2-8-15(11-13)18-17(21)19-16-9-3-6-14(12-16)7-4-10-20/h2-3,5-6,8-9,11-12,20H,10H2,1H3,(H2,18,19,21)
InChIKeyQRDDNBKBSPOOCP-UHFFFAOYSA-N
XLogP2.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.98
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

1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-propan-2-ylurea
CID 60804841
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2-phenylacetamide
CID 60803624
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830959
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427
N-[3-(3-hydroxyprop-1-ynyl)phenyl]nonanamide
CID 65426940
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60804145
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803971
3,5-difluoro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 60803799
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802770

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea (CID 60804851) is 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(C#CCO)c2)c1.
What is the InChIKey of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is QRDDNBKBSPOOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-13-5-2-8-15(11-13)18-17(21)19-16-9-3-6-14(12-16)7-4-10-20/h2-3,5-6,8-9,11-12,20H,10H2,1H3,(H2,18,19,21).
What are the key properties of 1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea?
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 280.33 g/mol, XLogP of 2.98, 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-(3-methylphenyl)urea is sourced from PubChem (CID 60804851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).