3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide

C26H23N3O4 — CID 4865410

IUPAC3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C26H23N3O4/c1-19(21-7-5-9-24(17-21)28-14-2-3-15-28)27-26(30)22-8-4-6-20(16-22)18-33-25-12-10-23(11-13-25)29(31)32/h2-17,19H,18H2,1H3,(H,27,30)
InChIKeyBFHSLKJYBWIBRL-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.46
Rot. Bonds8

About 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide

3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide (PubChem CID 4865410) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
PubChem CID4865410
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C26H23N3O4/c1-19(21-7-5-9-24(17-21)28-14-2-3-15-28)27-26(30)22-8-4-6-20(16-22)18-33-25-12-10-23(11-13-25)29(31)32/h2-17,19H,18H2,1H3,(H,27,30)
InChIKeyBFHSLKJYBWIBRL-UHFFFAOYSA-N
XLogP5.46
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
CID 51851467
2-(4-nitropyrazol-1-yl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]acetamide
CID 19516039
1-(phenoxymethyl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19271197
4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 19496745
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
3-[(4-propan-2-ylphenoxy)methyl]benzohydrazide
CID 840752
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19445132
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide (CID 4865410) is 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide is CC(NC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)c1cccc(-n2cccc2)c1.
What is the InChIKey of 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
The InChIKey is BFHSLKJYBWIBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-19(21-7-5-9-24(17-21)28-14-2-3-15-28)27-26(30)22-8-4-6-20(16-22)18-33-25-12-10-23(11-13-25)29(31)32/h2-17,19H,18H2,1H3,(H,27,30).
What are the key properties of 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide has a molecular weight of 441.49 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 4865410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).