N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide

C17H18N2O2 — CID 60804713

IUPACN-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C#CCO)cc1NC(=O)c1ccc(C)n1C
InChIInChI=1S/C17H18N2O2/c1-12-6-8-14(5-4-10-20)11-15(12)18-17(21)16-9-7-13(2)19(16)3/h6-9,11,20H,10H2,1-3H3,(H,18,21)
InChIKeyOBSARONBJNTRHM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.24
Rot. Bonds2

About N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide

N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 60804713) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide
PubChem CID60804713
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C#CCO)cc1NC(=O)c1ccc(C)n1C
InChIInChI=1S/C17H18N2O2/c1-12-6-8-14(5-4-10-20)11-15(12)18-17(21)16-9-7-13(2)19(16)3/h6-9,11,20H,10H2,1-3H3,(H,18,21)
InChIKeyOBSARONBJNTRHM-UHFFFAOYSA-N
XLogP2.24
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,5-dimethylpyrrole-2-carboxamide
CID 102820804
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 81268033
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methylbenzamide
CID 60805079
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-5-methylthiophene-2-carboxamide
CID 60803489
3-chloro-N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804718
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 66336179
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,5-dimethylpyrrole-2-carboxamide
CID 60802463
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]octanamide
CID 60803826
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62960401
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(2-methylphenyl)benzamide
CID 60815663
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802778
N-(2-hydroxy-4-methylphenyl)-1,5-dimethylpyrrole-2-carboxamide
CID 60698818

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide (CID 60804713) is N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide is Cc1ccc(C#CCO)cc1NC(=O)c1ccc(C)n1C.
What is the InChIKey of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is OBSARONBJNTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-6-8-14(5-4-10-20)11-15(12)18-17(21)16-9-7-13(2)19(16)3/h6-9,11,20H,10H2,1-3H3,(H,18,21).
What are the key properties of N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide?
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 60804713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).