N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

C19H25N4O4+ — CID 8973030

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[NH+]2CCC[C@@H]2c2cccn2C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O4/c1-13-10-17(23(25)26)18(27-3)11-14(13)20-19(24)12-22-9-5-7-16(22)15-6-4-8-21(15)2/h4,6,8,10-11,16H,5,7,9,12H2,1-3H3,(H,20,24)/p+1/t16-/m1/s1
InChIKeyGJPZAIUFRBUWCG-MRXNPFEDSA-O
MW373.43 g/mol
LogP1.61
Rot. Bonds6

About N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8973030) has the molecular formula C19H25N4O4+ and a molecular weight of 373.43 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8973030
Molecular FormulaC19H25N4O4+
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1cc(NC(=O)C[NH+]2CCC[C@@H]2c2cccn2C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O4/c1-13-10-17(23(25)26)18(27-3)11-14(13)20-19(24)12-22-9-5-7-16(22)15-6-4-8-21(15)2/h4,6,8,10-11,16H,5,7,9,12H2,1-3H3,(H,20,24)/p+1/t16-/m1/s1
InChIKeyGJPZAIUFRBUWCG-MRXNPFEDSA-O
XLogP1.61
TPSA90.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.61
H-Bond Donors ≤ 52
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

N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8974960
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8972819
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931511
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903926
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8832856
N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973187
N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8976101
(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
CID 11935303
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8853813
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 3628825
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 8973030) is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is COc1cc(NC(=O)C[NH+]2CCC[C@@H]2c2cccn2C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is GJPZAIUFRBUWCG-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H24N4O4/c1-13-10-17(23(25)26)18(27-3)11-14(13)20-19(24)12-22-9-5-7-16(22)15-6-4-8-21(15)2/h4,6,8,10-11,16H,5,7,9,12H2,1-3H3,(H,20,24)/p+1/t16-/m1/s1.
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 373.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).