1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide

C21H21N3O4 — CID 55982368

IUPAC1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2C)c1
InChIInChI=1S/C21H21N3O4/c1-14-11-20(15(2)23(14)18-5-4-6-19(12-18)28-3)21(25)22-13-16-7-9-17(10-8-16)24(26)27/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyDOPWUIAUFKZBMZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.94
Rot. Bonds6

About 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide

1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide (PubChem CID 55982368) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
PubChem CID55982368
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2C)c1
InChIInChI=1S/C21H21N3O4/c1-14-11-20(15(2)23(14)18-5-4-6-19(12-18)28-3)21(25)22-13-16-7-9-17(10-8-16)24(26)27/h4-12H,13H2,1-3H3,(H,22,25)
InChIKeyDOPWUIAUFKZBMZ-UHFFFAOYSA-N
XLogP3.94
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[(4-nitrophenyl)methyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 71888436
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55972659
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916
1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 46532183
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
N-[4-(ethylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55972355
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56799041
2-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 3727885
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrrole-3-carboxamide
CID 24617865
methyl 2-[[4-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoyl]amino]acetate
CID 39678474
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide (CID 55982368) is 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide is COc1cccc(-n2c(C)cc(C(=O)NCc3ccc([N+](=O)[O-])cc3)c2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is DOPWUIAUFKZBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-11-20(15(2)23(14)18-5-4-6-19(12-18)28-3)21(25)22-13-16-7-9-17(10-8-16)24(26)27/h4-12H,13H2,1-3H3,(H,22,25).
What are the key properties of 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide?
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 55982368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).