N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide

C17H18N2O2 — CID 107578204

IUPACN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2cccn2C)c1
InChIInChI=1S/C17H18N2O2/c1-13-10-14(6-3-4-9-20)12-15(11-13)18-17(21)16-7-5-8-19(16)2/h5,7-8,10-12,20H,4,9H2,1-2H3,(H,18,21)
InChIKeyINRHPZFPFHUSOM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.32
Rot. Bonds3

About N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 107578204) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
PubChem CID107578204
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2cccn2C)c1
InChIInChI=1S/C17H18N2O2/c1-13-10-14(6-3-4-9-20)12-15(11-13)18-17(21)16-7-5-8-19(16)2/h5,7-8,10-12,20H,4,9H2,1-2H3,(H,18,21)
InChIKeyINRHPZFPFHUSOM-UHFFFAOYSA-N
XLogP2.32
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.32
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

[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 107578286
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrrole-2-carboxamide
CID 107577901
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65434492
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 107577952
N-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 162733829

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide (CID 107578204) is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide is Cc1cc(C#CCCO)cc(NC(=O)c2cccn2C)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is INRHPZFPFHUSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13-10-14(6-3-4-9-20)12-15(11-13)18-17(21)16-7-5-8-19(16)2/h5,7-8,10-12,20H,4,9H2,1-2H3,(H,18,21).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide?
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 107578204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).