N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide

C18H17Cl2N3O3 — CID 122176797

IUPACN-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O3/c19-15-8-13(9-16(17(15)20)23(25)26)18(24)21-14-6-7-22(11-14)10-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,24)
InChIKeyWKTGVTWISRWIKD-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.91
Rot. Bonds5

About N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide

N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide (PubChem CID 122176797) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide
PubChem CID122176797
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide
SMILESO=C(NC1CCN(Cc2ccccc2)C1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O3/c19-15-8-13(9-16(17(15)20)23(25)26)18(24)21-14-6-7-22(11-14)10-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,24)
InChIKeyWKTGVTWISRWIKD-UHFFFAOYSA-N
XLogP3.91
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.91
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-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-(1-benzylpyrrolidin-3-yl)-4-chloro-3-sulfamoylbenzamide
CID 3464249
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-[(R)-methylsulfinyl]benzamide
CID 94020513
N-(1-benzylpyrrolidin-3-yl)-4-(difluoromethylsulfonyl)benzamide
CID 42907504
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-chloropyridine-2-carboxamide
CID 9488581
N-(1-benzylpiperidin-4-yl)-2-methoxy-6-nitrobenzamide
CID 21102223

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide (CID 122176797) is N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide is O=C(NC1CCN(Cc2ccccc2)C1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide?
The InChIKey is WKTGVTWISRWIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-15-8-13(9-16(17(15)20)23(25)26)18(24)21-14-6-7-22(11-14)10-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,21,24).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide?
N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide has a molecular weight of 394.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide is sourced from PubChem (CID 122176797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).