N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H25N3O3 — CID 4510249

IUPACN-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1C1CCCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O3/c26-22(23-19-10-4-3-9-18(19)16-7-1-2-8-16)17-11-12-20(21(15-17)25(27)28)24-13-5-6-14-24/h3-4,9-12,15-16H,1-2,5-8,13-14H2,(H,23,26)
InChIKeyUNDHZYREZAJUAL-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.10
Rot. Bonds5

About N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 4510249) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID4510249
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1C1CCCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O3/c26-22(23-19-10-4-3-9-18(19)16-7-1-2-8-16)17-11-12-20(21(15-17)25(27)28)24-13-5-6-14-24/h3-4,9-12,15-16H,1-2,5-8,13-14H2,(H,23,26)
InChIKeyUNDHZYREZAJUAL-UHFFFAOYSA-N
XLogP5.10
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.10
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

N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-naphthalen-1-yl-3-nitro-4-piperidin-1-ylbenzamide
CID 2980005
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
4-(azepan-1-yl)-3-nitro-N-(2-propan-2-ylphenyl)benzamide
CID 7922524
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
3-nitro-4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891549
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 4510249) is N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccccc1C1CCCC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UNDHZYREZAJUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-22(23-19-10-4-3-9-18(19)16-7-1-2-8-16)17-11-12-20(21(15-17)25(27)28)24-13-5-6-14-24/h3-4,9-12,15-16H,1-2,5-8,13-14H2,(H,23,26).
What are the key properties of N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 379.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4510249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).