[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C14H25NO8P2 — CID 11784267

IUPAC[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H25NO8P2/c1-2-15(10-6-12-23-13-7-4-3-5-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h3-5,7-8,16H,2,6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeySJAPBLIGKOKZLV-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.17
Rot. Bonds11

About [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 11784267) has the molecular formula C14H25NO8P2 and a molecular weight of 397.30 g/mol. Its IUPAC name is [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID11784267
Molecular FormulaC14H25NO8P2
Molecular Weight397.30 g/mol
Exact Mass397.11
IUPAC Name[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H25NO8P2/c1-2-15(10-6-12-23-13-7-4-3-5-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h3-5,7-8,16H,2,6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeySJAPBLIGKOKZLV-UHFFFAOYSA-N
XLogP1.17
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid 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

[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate
CID 23730009
2-[carboxymethyl(3-phenoxypropyl)amino]acetic acid
CID 63644970
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860
2-(diethylamino)ethanol;[[dihydroxy(methylidene)-λ5-phosphanyl]methyl-(phosphonomethyl)amino]methylphosphonic acid;[1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid;2-phenoxyethyl dihydrogen phosphate
CID 164949865
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate
CID 58194645
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
N-(2-chloroethyl)-N-(2-methoxyethyl)-3-phenoxypropan-1-amine
CID 113468128
3-[3-(4-chlorophenoxy)propyl-ethylamino]propan-1-ol
CID 115666232

Frequently Asked Questions

What is the IUPAC name of [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 11784267) is [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CCN(CCCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is SJAPBLIGKOKZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO8P2/c1-2-15(10-6-12-23-13-7-4-3-5-8-13)11-9-14(16,24(17,18)19)25(20,21)22/h3-5,7-8,16H,2,6,9-12H2,1H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 397.30 g/mol, XLogP of 1.17, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11784267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).