N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide

C21H20N4O5 — CID 90557258

IUPACN-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cnc4n3CCC4)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H20N4O5/c1-29-18-10-15(16(25(27)28)11-19(18)30-2)21(26)23-14-7-5-13(6-8-14)17-12-22-20-4-3-9-24(17)20/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,26)
InChIKeyIWLMXPUVAZBYHO-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.67
Rot. Bonds6

About N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide

N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 90557258) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID90557258
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(-c3cnc4n3CCC4)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H20N4O5/c1-29-18-10-15(16(25(27)28)11-19(18)30-2)21(26)23-14-7-5-13(6-8-14)17-12-22-20-4-3-9-24(17)20/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,26)
InChIKeyIWLMXPUVAZBYHO-UHFFFAOYSA-N
XLogP3.67
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4,5-dimethoxy-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686410
2,4-dichloro-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]benzamide
CID 90557186
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(2-methoxyethyl)urea
CID 90557353
4-chloro-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]benzamide
CID 90557180
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819
N-[4-(2,3-dihydroindol-1-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 55882312
1-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-phenylurea
CID 90557320
N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2,6-difluorobenzamide
CID 90557184
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55549551
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]benzamide
CID 86963511
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide (CID 90557258) is N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(-c3cnc4n3CCC4)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is IWLMXPUVAZBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-29-18-10-15(16(25(27)28)11-19(18)30-2)21(26)23-14-7-5-13(6-8-14)17-12-22-20-4-3-9-24(17)20/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,26).
What are the key properties of N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 408.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 90557258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).