N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide

C18H23N3O2 — CID 167775581

IUPACN-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(C)n(-c2ccccc2C)c1C
InChIInChI=1S/C18H23N3O2/c1-12-7-5-6-8-17(12)21-13(2)11-16(14(21)3)18(23)20-10-9-19-15(4)22/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyBYSICKKIRAMRNU-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.27
Rot. Bonds5

About N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide

N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide (PubChem CID 167775581) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
PubChem CID167775581
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(C)n(-c2ccccc2C)c1C
InChIInChI=1S/C18H23N3O2/c1-12-7-5-6-8-17(12)21-13(2)11-16(14(21)3)18(23)20-10-9-19-15(4)22/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyBYSICKKIRAMRNU-UHFFFAOYSA-N
XLogP2.27
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide
CID 51125389
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
CID 119347913
N-(2-aminoethyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119384070
2,5-dimethyl-1-(2-methylphenyl)-N-piperidin-4-ylpyrrole-3-carboxamide;hydrochloride
CID 119390059
2,5-dimethyl-1-(2-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453913
N-(3-aminobutyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119497634
cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678201
N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11561076
N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 32848989
N-ethyl-N-(2-hydroxyethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 78855060

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide (CID 167775581) is N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide is CC(=O)NCCNC(=O)c1cc(C)n(-c2ccccc2C)c1C.
What is the InChIKey of N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?
The InChIKey is BYSICKKIRAMRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-7-5-6-8-17(12)21-13(2)11-16(14(21)3)18(23)20-10-9-19-15(4)22/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide?
N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 167775581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).