N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C21H25N3O4 — CID 60516214

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1cccc(C)c1OCCNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-15-6-5-7-16(2)20(15)28-13-10-22-21(25)17-8-9-18(19(14-17)24(26)27)23-11-3-4-12-23/h5-9,14H,3-4,10-13H2,1-2H3,(H,22,25)
InChIKeyWPCWLSQXIWSCAR-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.62
Rot. Bonds7

About N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 60516214) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID60516214
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1cccc(C)c1OCCNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-15-6-5-7-16(2)20(15)28-13-10-22-21(25)17-8-9-18(19(14-17)24(26)27)23-11-3-4-12-23/h5-9,14H,3-4,10-13H2,1-2H3,(H,22,25)
InChIKeyWPCWLSQXIWSCAR-UHFFFAOYSA-N
XLogP3.62
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803355
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
N-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839035
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 60516214) is N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1cccc(C)c1OCCNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WPCWLSQXIWSCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-6-5-7-16(2)20(15)28-13-10-22-21(25)17-8-9-18(19(14-17)24(26)27)23-11-3-4-12-23/h5-9,14H,3-4,10-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 383.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 60516214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).