(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone

C13H18N4O3 — CID 60635046

IUPAC(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O3/c1-2-15-5-7-16(8-6-15)13(18)10-3-4-11(14)12(9-10)17(19)20/h3-4,9H,2,5-8,14H2,1H3
InChIKeyCHCALHRDYKMANY-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.95
Rot. Bonds3

About (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone

(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 60635046) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID60635046
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N4O3/c1-2-15-5-7-16(8-6-15)13(18)10-3-4-11(14)12(9-10)17(19)20/h3-4,9H,2,5-8,14H2,1H3
InChIKeyCHCALHRDYKMANY-UHFFFAOYSA-N
XLogP0.95
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628
2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 27859814
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
(3-amino-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 39354170
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291
(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611717
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023025
(4-amino-3-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83045573

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone (CID 60635046) is (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is CHCALHRDYKMANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-2-15-5-7-16(8-6-15)13(18)10-3-4-11(14)12(9-10)17(19)20/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 278.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 60635046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).