N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide

C22H21N3O5 — CID 60541928

IUPACN-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
SMILESCc1ccc(OCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5/c1-14-9-10-21(19(11-14)25(28)29)30-13-20(26)18-12-15(2)24(16(18)3)23-22(27)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyQRETUGONBACINC-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.97
Rot. Bonds7

About N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide

N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide (PubChem CID 60541928) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
PubChem CID60541928
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide
SMILESCc1ccc(OCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5/c1-14-9-10-21(19(11-14)25(28)29)30-13-20(26)18-12-15(2)24(16(18)3)23-22(27)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyQRETUGONBACINC-UHFFFAOYSA-N
XLogP3.97
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8563331
1-(2,5-dimethylthiophen-3-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 28595390
2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 7503789
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4532273
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide?
The IUPAC name of N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide (CID 60541928) is N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide.
What is the SMILES notation for N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide?
The canonical SMILES for N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide is Cc1ccc(OCC(=O)c2cc(C)n(NC(=O)c3ccccc3)c2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide?
The InChIKey is QRETUGONBACINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-9-10-21(19(11-14)25(28)29)30-13-20(26)18-12-15(2)24(16(18)3)23-22(27)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide?
N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide has a molecular weight of 407.43 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[2-(4-methyl-2-nitrophenoxy)acetyl]pyrrol-1-yl]benzamide is sourced from PubChem (CID 60541928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).