1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine

C31H41N5O2 — CID 22318671

IUPAC1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine
SMILESCN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C31H41N5O2/c1-32-17-23-35(24-18-32)31(28-12-14-29(15-13-28)36(37)38)25-34-21-19-33(20-22-34)16-5-4-8-27-10-6-9-26-7-2-3-11-30(26)27/h2-3,6-7,9-15,31H,4-5,8,16-25H2,1H3
InChIKeyMYLVMERZWZYLLM-UHFFFAOYSA-N
MW515.70 g/mol
LogP4.68
Rot. Bonds10

About 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine

1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine (PubChem CID 22318671) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine
PubChem CID22318671
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine
SMILESCN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C31H41N5O2/c1-32-17-23-35(24-18-32)31(28-12-14-29(15-13-28)36(37)38)25-34-21-19-33(20-22-34)16-5-4-8-27-10-6-9-26-7-2-3-11-30(26)27/h2-3,6-7,9-15,31H,4-5,8,16-25H2,1H3
InChIKeyMYLVMERZWZYLLM-UHFFFAOYSA-N
XLogP4.68
TPSA56.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine (CID 22318671) is 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine is CN1CCN(C(CN2CCN(CCCCc3cccc4ccccc34)CC2)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine?
The InChIKey is MYLVMERZWZYLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-32-17-23-35(24-18-32)31(28-12-14-29(15-13-28)36(37)38)25-34-21-19-33(20-22-34)16-5-4-8-27-10-6-9-26-7-2-3-11-30(26)27/h2-3,6-7,9-15,31H,4-5,8,16-25H2,1H3.
What are the key properties of 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine?
1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine has a molecular weight of 515.70 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 22318671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).