N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide

C18H17NO2 — CID 60805079

IUPACN-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C#CCO)ccc2C)cc1
InChIInChI=1S/C18H17NO2/c1-13-5-9-16(10-6-13)18(21)19-17-12-15(4-3-11-20)8-7-14(17)2/h5-10,12,20H,11H2,1-2H3,(H,19,21)
InChIKeyGBHDIVLJSOKTDO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.90
Rot. Bonds2

About N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide

N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide (PubChem CID 60805079) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide
PubChem CID60805079
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC NameN-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C#CCO)ccc2C)cc1
InChIInChI=1S/C18H17NO2/c1-13-5-9-16(10-6-13)18(21)19-17-12-15(4-3-11-20)8-7-14(17)2/h5-10,12,20H,11H2,1-2H3,(H,19,21)
InChIKeyGBHDIVLJSOKTDO-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzamide
CID 60804157
3-chloro-N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804718
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804356
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-5-methylthiophene-2-carboxamide
CID 60803489
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 60804713
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62960401
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 66336179
N-(2,4-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816968
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696672
4-(3-hydroxyprop-1-ynyl)-N-(3-methyl-4-pyridinyl)benzamide
CID 63669871
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]octanamide
CID 60803826
N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide?
The IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide (CID 60805079) is N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C#CCO)ccc2C)cc1.
What is the InChIKey of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide?
The InChIKey is GBHDIVLJSOKTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-5-9-16(10-6-13)18(21)19-17-12-15(4-3-11-20)8-7-14(17)2/h5-10,12,20H,11H2,1-2H3,(H,19,21).
What are the key properties of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide?
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide is sourced from PubChem (CID 60805079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).