N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C21H24ClN3O3 — CID 26198586

IUPACN-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN3O3/c1-3-14-7-9-17(22)16(4-2)20(14)23-21(26)15-8-10-18(19(13-15)25(27)28)24-11-5-6-12-24/h7-10,13H,3-6,11-12H2,1-2H3,(H,23,26)
InChIKeyWPOQHGCDZJIDLZ-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.23
Rot. Bonds6

About N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 26198586) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID26198586
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC NameN-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN3O3/c1-3-14-7-9-17(22)16(4-2)20(14)23-21(26)15-8-10-18(19(13-15)25(27)28)24-11-5-6-12-24/h7-10,13H,3-6,11-12H2,1-2H3,(H,23,26)
InChIKeyWPOQHGCDZJIDLZ-UHFFFAOYSA-N
XLogP5.23
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 26198586) is N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WPOQHGCDZJIDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-14-7-9-17(22)16(4-2)20(14)23-21(26)15-8-10-18(19(13-15)25(27)28)24-11-5-6-12-24/h7-10,13H,3-6,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 401.89 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 26198586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).