[4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone

C19H22N4O4 — CID 99719204

IUPAC[4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C19H22N4O4/c1-14(2)27-18-8-4-7-17(20-18)19(24)22-11-9-21(10-12-22)15-5-3-6-16(13-15)23(25)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXHOBRDVNKLHWPQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.74
Rot. Bonds5

About [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone

[4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone (PubChem CID 99719204) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone
PubChem CID99719204
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name[4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C19H22N4O4/c1-14(2)27-18-8-4-7-17(20-18)19(24)22-11-9-21(10-12-22)15-5-3-6-16(13-15)23(25)26/h3-8,13-14H,9-12H2,1-2H3
InChIKeyXHOBRDVNKLHWPQ-UHFFFAOYSA-N
XLogP2.74
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
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

3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
(2S)-2-amino-4-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119858407
(5-methylthiophen-2-yl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041945
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041970
2-amino-2-(4-methylphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120669832
[4-(3-nitrophenyl)piperazin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 55780554
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone?
The IUPAC name of [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone (CID 99719204) is [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone.
What is the SMILES notation for [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone?
The canonical SMILES for [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone is CC(C)Oc1cccc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone?
The InChIKey is XHOBRDVNKLHWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-14(2)27-18-8-4-7-17(20-18)19(24)22-11-9-21(10-12-22)15-5-3-6-16(13-15)23(25)26/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone?
[4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone has a molecular weight of 370.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrophenyl)piperazin-1-yl]-(6-propan-2-yloxy-2-pyridinyl)methanone is sourced from PubChem (CID 99719204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).