triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium

C38H39N3OP+ — CID 86753179

IUPACtriphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium
SMILESO=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38N3OP/c42-38(25-26-40-27-29-41(30-28-40)33-16-5-1-6-17-33)39-37-24-14-13-15-32(37)31-43(34-18-7-2-8-19-34,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-24H,25-31H2/p+1
InChIKeyOCINTUCIQXWEGW-UHFFFAOYSA-O
MW584.72 g/mol
LogP6.33
Rot. Bonds10

About triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium

triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium (PubChem CID 86753179) has the molecular formula C38H39N3OP+ and a molecular weight of 584.72 g/mol. Its IUPAC name is triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium.

Molecular Properties

Compound Nametriphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium
PubChem CID86753179
Molecular FormulaC38H39N3OP+
Molecular Weight584.72 g/mol
Exact Mass584.28
IUPAC Nametriphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium
SMILESO=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H38N3OP/c42-38(25-26-40-27-29-41(30-28-40)33-16-5-1-6-17-33)39-37-24-14-13-15-32(37)31-43(34-18-7-2-8-19-34,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-24H,25-31H2/p+1
InChIKeyOCINTUCIQXWEGW-UHFFFAOYSA-O
XLogP6.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109027170
triphenyl-[[2-[(2-phenylacetyl)amino]phenyl]methyl]phosphanium
CID 10530024
N-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027205
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid
CID 171154325
N-(4-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027177
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
N-(4-tert-butylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027175
N-[(2-fluorophenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109020701
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
2-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 2653936
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661841

Frequently Asked Questions

What is the IUPAC name of triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium?
The IUPAC name of triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium (CID 86753179) is triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium.
What is the SMILES notation for triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium?
The canonical SMILES for triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium is O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium?
The InChIKey is OCINTUCIQXWEGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H38N3OP/c42-38(25-26-40-27-29-41(30-28-40)33-16-5-1-6-17-33)39-37-24-14-13-15-32(37)31-43(34-18-7-2-8-19-34,35-20-9-3-10-21-35)36-22-11-4-12-23-36/h1-24H,25-31H2/p+1.
What are the key properties of triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium?
triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium has a molecular weight of 584.72 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[[2-[3-(4-phenylpiperazin-1-yl)propanoylamino]phenyl]methyl]phosphanium is sourced from PubChem (CID 86753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).