N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

C21H25N3O4 — CID 55861020

IUPACN-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccccc1CN(C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-3-28-20-9-5-4-8-17(20)15-22(2)21(25)16-10-11-18(19(14-16)24(26)27)23-12-6-7-13-23/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3
InChIKeyIUAPLXCFIJEAMS-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.87
Rot. Bonds7

About N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55861020) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55861020
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCOc1ccccc1CN(C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-3-28-20-9-5-4-8-17(20)15-22(2)21(25)16-10-11-18(19(14-16)24(26)27)23-12-6-7-13-23/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3
InChIKeyIUAPLXCFIJEAMS-UHFFFAOYSA-N
XLogP3.87
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
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-(azepan-1-yl)-N-[(2-chlorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 7494622
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 24978698
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 31180135
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 9409837
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55861020) is N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is CCOc1ccccc1CN(C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is IUAPLXCFIJEAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-28-20-9-5-4-8-17(20)15-22(2)21(25)16-10-11-18(19(14-16)24(26)27)23-12-6-7-13-23/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3.
What are the key properties of N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 383.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55861020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).