3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid

C24H32N3O4P — CID 118239109

IUPAC3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
SMILESCCCCC(Cc1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C24H32N3O4P/c1-2-3-8-22(20-9-5-4-6-10-20)17-23-26-27-24(31-23)21-13-11-19(12-14-21)18-25-15-7-16-32(28,29)30/h4-6,9-14,22,25H,2-3,7-8,15-18H2,1H3,(H2,28,29,30)
InChIKeyODBPRWGLQFWKBZ-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.91
Rot. Bonds13

About 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid

3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid (PubChem CID 118239109) has the molecular formula C24H32N3O4P and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
PubChem CID118239109
Molecular FormulaC24H32N3O4P
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
SMILESCCCCC(Cc1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C24H32N3O4P/c1-2-3-8-22(20-9-5-4-6-10-20)17-23-26-27-24(31-23)21-13-11-19(12-14-21)18-25-15-7-16-32(28,29)30/h4-6,9-14,22,25H,2-3,7-8,15-18H2,1H3,(H2,28,29,30)
InChIKeyODBPRWGLQFWKBZ-UHFFFAOYSA-N
XLogP4.91
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 125469213
1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118239127
3-[[4-[5-[(Z)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118078778
3-[[4-[5-[(Z)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid
CID 118078779
N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid
CID 160820032
3-[[4-(2-phenylphenyl)phenyl]methylamino]propylphosphonic acid
CID 10287244
3-[(4-nonanoylphenyl)methylamino]propylphosphonic acid
CID 10172513
3-butoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 115571404
1-(4-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 18870633
3-[[4-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 118078782
3-[[4-(octoxymethyl)phenyl]methylamino]propylphosphonic acid
CID 10287092
3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 123208538

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid (CID 118239109) is 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid is CCCCC(Cc1nnc(-c2ccc(CNCCCP(=O)(O)O)cc2)o1)c1ccccc1.
What is the InChIKey of 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is ODBPRWGLQFWKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N3O4P/c1-2-3-8-22(20-9-5-4-6-10-20)17-23-26-27-24(31-23)21-13-11-19(12-14-21)18-25-15-7-16-32(28,29)30/h4-6,9-14,22,25H,2-3,7-8,15-18H2,1H3,(H2,28,29,30).
What are the key properties of 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid?
3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 457.51 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 118239109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).