4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide

C22H23ClN4O4 — CID 1059317

IUPAC4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)N2CCCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23ClN4O4/c23-18-7-5-15(13-20(18)27(30)31)21(28)24-16-6-8-19(25-9-1-2-10-25)17(14-16)22(29)26-11-3-4-12-26/h5-8,13-14H,1-4,9-12H2,(H,24,28)
InChIKeyKHYCXVSQBZWIRC-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.34
Rot. Bonds5

About 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide

4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide (PubChem CID 1059317) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
PubChem CID1059317
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)N2CCCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23ClN4O4/c23-18-7-5-15(13-20(18)27(30)31)21(28)24-16-6-8-19(25-9-1-2-10-25)17(14-16)22(29)26-11-3-4-12-26/h5-8,13-14H,1-4,9-12H2,(H,24,28)
InChIKeyKHYCXVSQBZWIRC-UHFFFAOYSA-N
XLogP4.34
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
CID 42660746
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
4-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054983
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-phenyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1059310
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide (CID 1059317) is 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)N2CCCC2)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide?
The InChIKey is KHYCXVSQBZWIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c23-18-7-5-15(13-20(18)27(30)31)21(28)24-16-6-8-19(25-9-1-2-10-25)17(14-16)22(29)26-11-3-4-12-26/h5-8,13-14H,1-4,9-12H2,(H,24,28).
What are the key properties of 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide?
4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide has a molecular weight of 442.90 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide is sourced from PubChem (CID 1059317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).