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

C15H20N4O3 — CID 2890856

IUPAC1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C15H20N4O3/c1-11(20)17-6-8-18(9-7-17)13-4-5-15(19(21)22)14(10-13)16-12-2-3-12/h4-5,10,12,16H,2-3,6-9H2,1H3
InChIKeyNXWZGCXAGFOGNA-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.84
Rot. Bonds4

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

1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 2890856) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID2890856
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C15H20N4O3/c1-11(20)17-6-8-18(9-7-17)13-4-5-15(19(21)22)14(10-13)16-12-2-3-12/h4-5,10,12,16H,2-3,6-9H2,1H3
InChIKeyNXWZGCXAGFOGNA-UHFFFAOYSA-N
XLogP1.84
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.84
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

[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 17324348
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2980715
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
N-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-2-morpholin-4-ylacetamide
CID 2887867
5-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2979335
methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
CID 122603565
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
CID 162531108

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone (CID 2890856) is 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1.
What is the InChIKey of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is NXWZGCXAGFOGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-11(20)17-6-8-18(9-7-17)13-4-5-15(19(21)22)14(10-13)16-12-2-3-12/h4-5,10,12,16H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 304.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2890856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).