[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone

C23H28N4O4 — CID 2980715

IUPAC[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-2-15-31-20-8-3-17(4-9-20)23(28)26-13-11-25(12-14-26)19-7-10-22(27(29)30)21(16-19)24-18-5-6-18/h3-4,7-10,16,18,24H,2,5-6,11-15H2,1H3
InChIKeyFJOYYLOGYFRRLF-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.92
Rot. Bonds8

About [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone

[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone (PubChem CID 2980715) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
PubChem CID2980715
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-2-15-31-20-8-3-17(4-9-20)23(28)26-13-11-25(12-14-26)19-7-10-22(27(29)30)21(16-19)24-18-5-6-18/h3-4,7-10,16,18,24H,2,5-6,11-15H2,1H3
InChIKeyFJOYYLOGYFRRLF-UHFFFAOYSA-N
XLogP3.92
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?
The IUPAC name of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone (CID 2980715) is [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone.
What is the SMILES notation for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?
The canonical SMILES for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC4CC4)c3)CC2)cc1.
What is the InChIKey of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?
The InChIKey is FJOYYLOGYFRRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-2-15-31-20-8-3-17(4-9-20)23(28)26-13-11-25(12-14-26)19-7-10-22(27(29)30)21(16-19)24-18-5-6-18/h3-4,7-10,16,18,24H,2,5-6,11-15H2,1H3.
What are the key properties of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone?
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone has a molecular weight of 424.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 2980715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).