[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

C16H24Cl2N4O3 — CID 119858316

IUPAC[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H22N4O3.2ClH/c21-16(13-3-2-6-17-12-13)19-9-7-18(8-10-19)14-4-1-5-15(11-14)20(22)23;;/h1,4-5,11,13,17H,2-3,6-10,12H2;2*1H
InChIKeyICFHVMYMKPDXBU-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.09
Rot. Bonds3

About [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride

[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (PubChem CID 119858316) has the molecular formula C16H24Cl2N4O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
PubChem CID119858316
Molecular FormulaC16H24Cl2N4O3
Molecular Weight391.30 g/mol
Exact Mass390.12
IUPAC Name[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H22N4O3.2ClH/c21-16(13-3-2-6-17-12-13)19-9-7-18(8-10-19)14-4-1-5-15(11-14)20(22)23;;/h1,4-5,11,13,17H,2-3,6-10,12H2;2*1H
InChIKeyICFHVMYMKPDXBU-UHFFFAOYSA-N
XLogP2.09
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.09
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-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119860749
azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154910466
(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119860825
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55794212
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119858368
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
1-(3-nitrophenyl)pyrrolidine
CID 698267
2-morpholin-2-yl-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 119858383
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119827676
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
1-(3-nitrophenyl)piperazine
CID 2760216

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The IUPAC name of [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride (CID 119858316) is [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is Cl.Cl.O=C(C1CCCNC1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
The InChIKey is ICFHVMYMKPDXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3.2ClH/c21-16(13-3-2-6-17-12-13)19-9-7-18(8-10-19)14-4-1-5-15(11-14)20(22)23;;/h1,4-5,11,13,17H,2-3,6-10,12H2;2*1H.
What are the key properties of [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride?
[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride has a molecular weight of 391.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119858316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).