4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide

C22H25N5O4 — CID 55697312

IUPAC4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCC2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N5O4/c28-21(25-10-3-4-11-25)17-6-5-7-18(16-17)23-22(29)26-14-12-24(13-15-26)19-8-1-2-9-20(19)27(30)31/h1-2,5-9,16H,3-4,10-15H2,(H,23,29)
InChIKeyJCQGUCGQDSDETF-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.18
Rot. Bonds4

About 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide

4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide (PubChem CID 55697312) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
PubChem CID55697312
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(=O)N2CCCC2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25N5O4/c28-21(25-10-3-4-11-25)17-6-5-7-18(16-17)23-22(29)26-14-12-24(13-15-26)19-8-1-2-9-20(19)27(30)31/h1-2,5-9,16H,3-4,10-15H2,(H,23,29)
InChIKeyJCQGUCGQDSDETF-UHFFFAOYSA-N
XLogP3.18
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55696307
N-(1,3-benzodioxol-5-yl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 51301743
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
4-(3-hydroxybenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 51133275
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55770937
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide (CID 55697312) is 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C(=O)N2CCCC2)c1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
The InChIKey is JCQGUCGQDSDETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c28-21(25-10-3-4-11-25)17-6-5-7-18(16-17)23-22(29)26-14-12-24(13-15-26)19-8-1-2-9-20(19)27(30)31/h1-2,5-9,16H,3-4,10-15H2,(H,23,29).
What are the key properties of 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide?
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 55697312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).