1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine

C20H25N3O2 — CID 158677970

IUPAC1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(CCCc3ccccc3)c2)CC1
InChIInChI=1S/C20H25N3O2/c1-21-12-14-22(15-13-21)19-10-11-20(23(24)25)18(16-19)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,16H,5,8-9,12-15H2,1H3
InChIKeyIETLLUWRFAWGOG-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.52
Rot. Bonds6

About 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine

1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine (PubChem CID 158677970) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
PubChem CID158677970
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(CCCc3ccccc3)c2)CC1
InChIInChI=1S/C20H25N3O2/c1-21-12-14-22(15-13-21)19-10-11-20(23(24)25)18(16-19)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,16H,5,8-9,12-15H2,1H3
InChIKeyIETLLUWRFAWGOG-UHFFFAOYSA-N
XLogP3.52
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
2-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]ethyl acetate
CID 151388441
1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 58425667
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
4-(3-benzyl-4-nitrophenyl)morpholine
CID 58425611
N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide
CID 58425606
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone
CID 158529754
2-methyl-1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 2916761
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine?
The IUPAC name of 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine (CID 158677970) is 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine.
What is the SMILES notation for 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine is CN1CCN(c2ccc([N+](=O)[O-])c(CCCc3ccccc3)c2)CC1.
What is the InChIKey of 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine?
The InChIKey is IETLLUWRFAWGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21-12-14-22(15-13-21)19-10-11-20(23(24)25)18(16-19)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,16H,5,8-9,12-15H2,1H3.
What are the key properties of 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine?
1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine has a molecular weight of 339.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine is sourced from PubChem (CID 158677970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).