4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide

C17H27N4O4+ — CID 7390462

IUPAC4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC
InChIInChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/p+1/t12-/m0/s1
InChIKeyAFNPLUMDSLEAPD-LBPRGKRZSA-O
MW351.43 g/mol
LogP0.47
Rot. Bonds7

About 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide

4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide (PubChem CID 7390462) has the molecular formula C17H27N4O4+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
PubChem CID7390462
Molecular FormulaC17H27N4O4+
Molecular Weight351.43 g/mol
Exact Mass351.20
IUPAC Name4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC
InChIInChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/p+1/t12-/m0/s1
InChIKeyAFNPLUMDSLEAPD-LBPRGKRZSA-O
XLogP0.47
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.47
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

4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide
CID 7390464
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(dimethylamino)-2-methoxy-5-nitrobenzamide
CID 10500609
[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate
CID 3541347
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
trans-(1S,2R)-2-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732295
4-(dimethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methoxy-5-nitrobenzamide
CID 40528527
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511711
4-(dimethylamino)-N-[2-(2,4-dinitroanilino)ethyl]-N-ethyl-2-methoxy-5-nitrobenzamide
CID 3666858
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-(propanoylamino)benzamide
CID 1379333
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide (CID 7390462) is 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide is CC[NH+]1CCC[C@H]1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC.
What is the InChIKey of 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is AFNPLUMDSLEAPD-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/p+1/t12-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide?
4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 351.43 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 7390462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).