(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone

C14H19N3O3 — CID 4647856

IUPAC(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
SMILESCCN1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O3/c1-3-15-7-9-16(10-8-15)14(18)12-6-4-5-11(2)13(12)17(19)20/h4-6H,3,7-10H2,1-2H3
InChIKeyAZPBRHGMMZWUGX-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.68
Rot. Bonds3

About (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone

(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone (PubChem CID 4647856) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
PubChem CID4647856
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
SMILESCCN1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O3/c1-3-15-7-9-16(10-8-15)14(18)12-6-4-5-11(2)13(12)17(19)20/h4-6H,3,7-10H2,1-2H3
InChIKeyAZPBRHGMMZWUGX-UHFFFAOYSA-N
XLogP1.68
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 86955093
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 81450867
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone (CID 4647856) is (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone is CCN1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
The InChIKey is AZPBRHGMMZWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-15-7-9-16(10-8-15)14(18)12-6-4-5-11(2)13(12)17(19)20/h4-6H,3,7-10H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone?
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 4647856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).