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

C17H26N4O4 — CID 2861891

IUPAC4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide
SMILESCCN1CCCC1CNC(=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)
InChIKeyAFNPLUMDSLEAPD-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.88
Rot. Bonds7

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

4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide (PubChem CID 2861891) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide
PubChem CID2861891
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide
SMILESCCN1CCCC1CNC(=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)
InChIKeyAFNPLUMDSLEAPD-UHFFFAOYSA-N
XLogP1.88
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide (CID 2861891) is 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide is CCN1CCCC1CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC.
What is the InChIKey of 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is AFNPLUMDSLEAPD-UHFFFAOYSA-N. 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).
What are the key properties of 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide?
4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide has a molecular weight of 350.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 2861891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).