4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride

C17H16Cl3N3O3 — CID 163326580

IUPAC4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15Cl2N3O3.ClH/c18-13-5-3-11(9-16(13)22(24)25)17(23)20-12-4-6-15(14(19)10-12)21-7-1-2-8-21;/h3-6,9-10H,1-2,7-8H2,(H,20,23);1H
InChIKeyFGTJUQBQBDNTPT-UHFFFAOYSA-N
MW416.69 g/mol
LogP5.18
Rot. Bonds4

About 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride

4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride (PubChem CID 163326580) has the molecular formula C17H16Cl3N3O3 and a molecular weight of 416.69 g/mol. Its IUPAC name is 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
PubChem CID163326580
Molecular FormulaC17H16Cl3N3O3
Molecular Weight416.69 g/mol
Exact Mass415.03
IUPAC Name4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15Cl2N3O3.ClH/c18-13-5-3-11(9-16(13)22(24)25)17(23)20-12-4-6-15(14(19)10-12)21-7-1-2-8-21;/h3-6,9-10H,1-2,7-8H2,(H,20,23);1H
InChIKeyFGTJUQBQBDNTPT-UHFFFAOYSA-N
XLogP5.18
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1059317
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
CID 42660746
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzamide
CID 833887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride (CID 163326580) is 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride is Cl.O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride?
The InChIKey is FGTJUQBQBDNTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3.ClH/c18-13-5-3-11(9-16(13)22(24)25)17(23)20-12-4-6-15(14(19)10-12)21-7-1-2-8-21;/h3-6,9-10H,1-2,7-8H2,(H,20,23);1H.
What are the key properties of 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride?
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 416.69 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 163326580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).