[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone

C17H24N4O3 — CID 17431581

IUPAC[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O3/c1-18-9-11-19(12-10-18)15-6-5-14(13-16(15)21(23)24)17(22)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeyKOXDQVCXJKXCPZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.97
Rot. Bonds3

About [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone

[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 17431581) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID17431581
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O3/c1-18-9-11-19(12-10-18)15-6-5-14(13-16(15)21(23)24)17(22)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3
InChIKeyKOXDQVCXJKXCPZ-UHFFFAOYSA-N
XLogP1.97
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
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-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741361
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
[4-[4-(azepan-1-yl)-3-nitrobenzoyl]piperazin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 25328346

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone (CID 17431581) is [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone is CN1CCN(c2ccc(C(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is KOXDQVCXJKXCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-18-9-11-19(12-10-18)15-6-5-14(13-16(15)21(23)24)17(22)20-7-3-2-4-8-20/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone?
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 332.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 17431581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).