1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine

C25H35N3O — CID 57323329

IUPAC1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine
SMILESCCCC(N=O)c1ccc(CCCCN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H35N3O/c1-3-7-25(26-29)23-13-11-22(12-14-23)9-4-5-15-27-16-18-28(19-17-27)24-10-6-8-21(2)20-24/h6,8,10-14,20,25H,3-5,7,9,15-19H2,1-2H3
InChIKeyRXVWIISPMWSOTK-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.75
Rot. Bonds10

About 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine

1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine (PubChem CID 57323329) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine
PubChem CID57323329
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine
SMILESCCCC(N=O)c1ccc(CCCCN2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H35N3O/c1-3-7-25(26-29)23-13-11-22(12-14-23)9-4-5-15-27-16-18-28(19-17-27)24-10-6-8-21(2)20-24/h6,8,10-14,20,25H,3-5,7,9,15-19H2,1-2H3
InChIKeyRXVWIISPMWSOTK-UHFFFAOYSA-N
XLogP5.75
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pentan-1-amine
CID 62573588
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline
CID 22751185
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856
1-[4-(3-methylphenyl)piperazin-1-yl]pentan-2-ol
CID 62044767
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
2-(4-ethoxyphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]acetamide
CID 34246704
(3S)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 38441199

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine?
The IUPAC name of 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine (CID 57323329) is 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine.
What is the SMILES notation for 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine?
The canonical SMILES for 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine is CCCC(N=O)c1ccc(CCCCN2CCN(c3cccc(C)c3)CC2)cc1.
What is the InChIKey of 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine?
The InChIKey is RXVWIISPMWSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-3-7-25(26-29)23-13-11-22(12-14-23)9-4-5-15-27-16-18-28(19-17-27)24-10-6-8-21(2)20-24/h6,8,10-14,20,25H,3-5,7,9,15-19H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine?
1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine has a molecular weight of 393.58 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine is sourced from PubChem (CID 57323329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).