4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide

C17H20N2O3 — CID 42575949

IUPAC4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCCCOc2cccc(C)c2)c1
InChIInChI=1S/C17H20N2O3/c1-12-5-3-6-15(9-12)22-8-4-7-18-17(21)16-10-14(11-19-16)13(2)20/h3,5-6,9-11,19H,4,7-8H2,1-2H3,(H,18,21)
InChIKeyMTJAYXAQJFKRIV-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.72
Rot. Bonds7

About 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide (PubChem CID 42575949) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
PubChem CID42575949
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCCCOc2cccc(C)c2)c1
InChIInChI=1S/C17H20N2O3/c1-12-5-3-6-15(9-12)22-8-4-7-18-17(21)16-10-14(11-19-16)13(2)20/h3,5-6,9-11,19H,4,7-8H2,1-2H3,(H,18,21)
InChIKeyMTJAYXAQJFKRIV-UHFFFAOYSA-N
XLogP2.72
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(3-methylphenoxy)ethyl]-1H-pyrrole-2-carboxamide
CID 18115644
4-acetyl-N-[2-(4-tert-butylphenoxy)ethyl]-1H-pyrrole-2-carboxamide
CID 24616440
4-acetyl-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1H-pyrrole-2-carboxamide
CID 51088901
3-methoxy-N-[3-(3-methylphenoxy)propyl]benzamide
CID 24533352
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 55822054
N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide
CID 30299875
3,5-diacetamido-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 9489173
3-bromo-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104852569
N-[3-(3-methylphenoxy)propyl]-4-pyrrol-1-ylbenzamide
CID 24533410
methyl 6-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]hexanoate
CID 31841297
3,5-dimethyl-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552780

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide (CID 42575949) is 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)NCCCOc2cccc(C)c2)c1.
What is the InChIKey of 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is MTJAYXAQJFKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-5-3-6-15(9-12)22-8-4-7-18-17(21)16-10-14(11-19-16)13(2)20/h3,5-6,9-11,19H,4,7-8H2,1-2H3,(H,18,21).
What are the key properties of 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 42575949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).