1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride

C23H31ClN4O2 — CID 68755234

IUPAC1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCN(C3CCN(CCc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C23H30N4O2.ClH/c28-27(29)23-8-6-21(7-9-23)25-16-18-26(19-17-25)22-11-14-24(15-12-22)13-10-20-4-2-1-3-5-20;/h1-9,22H,10-19H2;1H
InChIKeyMEJCBOWIAZOVMV-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.85
Rot. Bonds6

About 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride

1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride (PubChem CID 68755234) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
PubChem CID68755234
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N2CCN(C3CCN(CCc4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C23H30N4O2.ClH/c28-27(29)23-8-6-21(7-9-23)25-16-18-26(19-17-25)22-11-14-24(15-12-22)13-10-20-4-2-1-3-5-20;/h1-9,22H,10-19H2;1H
InChIKeyMEJCBOWIAZOVMV-UHFFFAOYSA-N
XLogP3.85
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[1-(2-phenylethyl)piperidin-4-yl]-4-pyridin-4-ylpiperazine;hydrochloride
CID 68753959
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
CID 1317592
[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
CID 174219760
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
2-methyl-3-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]-5,5-diphenylimidazol-4-one
CID 10031442

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride (CID 68755234) is 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride is Cl.O=[N+]([O-])c1ccc(N2CCN(C3CCN(CCc4ccccc4)CC3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride?
The InChIKey is MEJCBOWIAZOVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.ClH/c28-27(29)23-8-6-21(7-9-23)25-16-18-26(19-17-25)22-11-14-24(15-12-22)13-10-20-4-2-1-3-5-20;/h1-9,22H,10-19H2;1H.
What are the key properties of 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride?
1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride is sourced from PubChem (CID 68755234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).