N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

C21H25N3O4 — CID 55561209

IUPACN-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(C(C)N(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(16-6-9-18(28-3)10-7-16)22(2)21(25)17-8-11-19(20(14-17)24(26)27)23-12-4-5-13-23/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeyORFBZLRHALIZTO-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.04
Rot. Bonds6

About N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55561209) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55561209
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(C(C)N(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(16-6-9-18(28-3)10-7-16)22(2)21(25)17-8-11-19(20(14-17)24(26)27)23-12-4-5-13-23/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeyORFBZLRHALIZTO-UHFFFAOYSA-N
XLogP4.04
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.04
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

2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
N-(2-amino-2-oxoethyl)-3-nitro-N-propan-2-yl-4-pyrrolidin-1-ylbenzamide
CID 112794177
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119202612
methyl 4-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoate
CID 134033381
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
[2-(4-methoxyanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7784558
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55561209) is N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccc(C(C)N(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is ORFBZLRHALIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(16-6-9-18(28-3)10-7-16)22(2)21(25)17-8-11-19(20(14-17)24(26)27)23-12-4-5-13-23/h6-11,14-15H,4-5,12-13H2,1-3H3.
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 383.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55561209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).