N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

C19H25N4O3+ — CID 8974960

IUPACN-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCC[C@H]2c2cccn2C)c1C
InChIInChI=1S/C19H24N4O3/c1-13-8-9-17(23(25)26)19(14(13)2)20-18(24)12-22-11-5-7-16(22)15-6-4-10-21(15)3/h4,6,8-10,16H,5,7,11-12H2,1-3H3,(H,20,24)/p+1/t16-/m0/s1
InChIKeyXHCDIXMPEINFOB-INIZCTEOSA-O
MW357.43 g/mol
LogP1.91
Rot. Bonds5

About N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8974960) has the molecular formula C19H25N4O3+ and a molecular weight of 357.43 g/mol. Its IUPAC name is N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8974960
Molecular FormulaC19H25N4O3+
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCC[C@H]2c2cccn2C)c1C
InChIInChI=1S/C19H24N4O3/c1-13-8-9-17(23(25)26)19(14(13)2)20-18(24)12-22-11-5-7-16(22)15-6-4-10-21(15)3/h4,6,8-10,16H,5,7,11-12H2,1-3H3,(H,20,24)/p+1/t16-/m0/s1
InChIKeyXHCDIXMPEINFOB-INIZCTEOSA-O
XLogP1.91
TPSA81.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973030
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931483
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
N-(4-ethoxyphenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8973187
methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
N-(3,4-difluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8976101
N-[2-(2-fluorophenyl)ethyl]-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 8976478
2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8973090
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8520133
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9434844

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 8974960) is N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)C[NH+]2CCC[C@H]2c2cccn2C)c1C.
What is the InChIKey of N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is XHCDIXMPEINFOB-INIZCTEOSA-O. The full InChI is InChI=1S/C19H24N4O3/c1-13-8-9-17(23(25)26)19(14(13)2)20-18(24)12-22-11-5-7-16(22)15-6-4-10-21(15)3/h4,6,8-10,16H,5,7,11-12H2,1-3H3,(H,20,24)/p+1/t16-/m0/s1.
What are the key properties of N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?
N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 357.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-6-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8974960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).