4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide

C21H28N2O3 — CID 55822054

IUPAC4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)NCCCOc2cccc(C)c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H28N2O3/c1-5-8-18-19(16(4)24)15(3)23-20(18)21(25)22-11-7-12-26-17-10-6-9-14(2)13-17/h6,9-10,13,23H,5,7-8,11-12H2,1-4H3,(H,22,25)
InChIKeyDLQVYYIUYVXJSV-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.99
Rot. Bonds9

About 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide

4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide (PubChem CID 55822054) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide
PubChem CID55822054
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide
SMILESCCCc1c(C(=O)NCCCOc2cccc(C)c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H28N2O3/c1-5-8-18-19(16(4)24)15(3)23-20(18)21(25)22-11-7-12-26-17-10-6-9-14(2)13-17/h6,9-10,13,23H,5,7-8,11-12H2,1-4H3,(H,22,25)
InChIKeyDLQVYYIUYVXJSV-UHFFFAOYSA-N
XLogP3.99
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.99
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-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
CID 42575949
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
3-bromo-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104852569
2-fluoro-6-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104916567
3-methoxy-N-[3-(3-methylphenoxy)propyl]benzamide
CID 24533352
N-[3-(3-methylphenoxy)propyl]-4-pyrrol-1-ylbenzamide
CID 24533410
3,5-dimethyl-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552780
N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide
CID 30299875
2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9487379
N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363
1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55825026
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide (CID 55822054) is 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide is CCCc1c(C(=O)NCCCOc2cccc(C)c2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide?
The InChIKey is DLQVYYIUYVXJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-8-18-19(16(4)24)15(3)23-20(18)21(25)22-11-7-12-26-17-10-6-9-14(2)13-17/h6,9-10,13,23H,5,7-8,11-12H2,1-4H3,(H,22,25).
What are the key properties of 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide?
4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-3-propyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55822054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).