3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid

C26H38NO3P — CID 78323292

IUPAC3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCC2)cc1
InChIInChI=1S/C26H38NO3P/c28-31(29,30)21-9-20-27-22-24-15-13-23(14-16-24)10-3-2-6-17-26(18-7-8-19-26)25-11-4-1-5-12-25/h1,4-5,11-16,27H,2-3,6-10,17-22H2,(H2,28,29,30)
InChIKeyIMJLXORVOPGUCR-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.96
Rot. Bonds13

About 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid

3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 78323292) has the molecular formula C26H38NO3P and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
PubChem CID78323292
Molecular FormulaC26H38NO3P
Molecular Weight443.57 g/mol
Exact Mass443.26
IUPAC Name3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCC2)cc1
InChIInChI=1S/C26H38NO3P/c28-31(29,30)21-9-20-27-22-24-15-13-23(14-16-24)10-3-2-6-17-26(18-7-8-19-26)25-11-4-1-5-12-25/h1,4-5,11-16,27H,2-3,6-10,17-22H2,(H2,28,29,30)
InChIKeyIMJLXORVOPGUCR-UHFFFAOYSA-N
XLogP5.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-[5-(1-phenylcyclohexyl)pentyl]phenyl]methylamino]propylphosphonic acid
CID 78324241
3-[[4-[5-(1-phenylcyclohexyl)pentyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 78324857
3-[[3-(1,1,2,2,2-pentafluoroethyl)-4-[4-(1-phenylcyclohexyl)butylamino]phenyl]methylamino]propylphosphonic acid
CID 78320469
3-[[5-[4-(1-phenylcyclopentyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218391
3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218474
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
3-[[3-chloro-4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399587
3-[[2,5-difluoro-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218511
3-[[4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propylphosphonic acid
CID 90218654
3-[[4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
CID 90218712
N,N-dimethyl-4-[[2-(1-phenylcyclohexyl)ethylamino]methyl]aniline
CID 39337165
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid (CID 78323292) is 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(CCCCCC2(c3ccccc3)CCCC2)cc1.
What is the InChIKey of 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is IMJLXORVOPGUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38NO3P/c28-31(29,30)21-9-20-27-22-24-15-13-23(14-16-24)10-3-2-6-17-26(18-7-8-19-26)25-11-4-1-5-12-25/h1,4-5,11-16,27H,2-3,6-10,17-22H2,(H2,28,29,30).
What are the key properties of 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid?
3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 443.57 g/mol, XLogP of 5.96, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(1-phenylcyclopentyl)pentyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78323292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).