N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide

C28H39N3O2 — CID 3935359

IUPACN-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
SMILESCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C28H39N3O2/c1-3-4-5-6-7-8-12-27(32)29-25-13-15-26(16-14-25)30-17-19-31(20-18-30)28(33)22-24-11-9-10-23(2)21-24/h9-11,13-16,21H,3-8,12,17-20,22H2,1-2H3,(H,29,32)
InChIKeyXXLUCMOLBNMLGV-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.58
Rot. Bonds11

About N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide

N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide (PubChem CID 3935359) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
PubChem CID3935359
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
SMILESCCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C28H39N3O2/c1-3-4-5-6-7-8-12-27(32)29-25-13-15-26(16-14-25)30-17-19-31(20-18-30)28(33)22-24-11-9-10-23(2)21-24/h9-11,13-16,21H,3-8,12,17-20,22H2,1-2H3,(H,29,32)
InChIKeyXXLUCMOLBNMLGV-UHFFFAOYSA-N
XLogP5.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(3-methylphenyl)propanamide
CID 110673093
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
N-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]pentanamide
CID 4558492
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058051
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
CID 4553129
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 113079066

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide?
The IUPAC name of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide (CID 3935359) is N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide.
What is the SMILES notation for N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide?
The canonical SMILES for N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide is CCCCCCCCC(=O)Nc1ccc(N2CCN(C(=O)Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide?
The InChIKey is XXLUCMOLBNMLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-3-4-5-6-7-8-12-27(32)29-25-13-15-26(16-14-25)30-17-19-31(20-18-30)28(33)22-24-11-9-10-23(2)21-24/h9-11,13-16,21H,3-8,12,17-20,22H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide?
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide has a molecular weight of 449.64 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide is sourced from PubChem (CID 3935359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).