2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid

C14H21N2O3P — CID 142962773

IUPAC2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid
SMILESO=Cc1ccc(CN2CCN(CCP(O)O)CC2)cc1
InChIInChI=1S/C14H21N2O3P/c17-12-14-3-1-13(2-4-14)11-16-7-5-15(6-8-16)9-10-20(18)19/h1-4,12,18-19H,5-11H2
InChIKeyWPVVVIOHFVWCSO-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.91
Rot. Bonds6

About 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid

2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid (PubChem CID 142962773) has the molecular formula C14H21N2O3P and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid
PubChem CID142962773
Molecular FormulaC14H21N2O3P
Molecular Weight296.31 g/mol
Exact Mass296.13
IUPAC Name2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid
SMILESO=Cc1ccc(CN2CCN(CCP(O)O)CC2)cc1
InChIInChI=1S/C14H21N2O3P/c17-12-14-3-1-13(2-4-14)11-16-7-5-15(6-8-16)9-10-20(18)19/h1-4,12,18-19H,5-11H2
InChIKeyWPVVVIOHFVWCSO-UHFFFAOYSA-N
XLogP0.91
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
(4-formylphenyl)methylphosphonous acid
CID 126604382
cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol
CID 158328899
4-[[4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzaldehyde
CID 135269722
1-[(E)-4-(4-fluorophenyl)but-3-enyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 138460328
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
CID 134101088
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde
CID 86084616
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
1-methyl-4-[[4-[(E)-prop-1-enyl]phenyl]methyl]piperazine
CID 20736265

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid?
The IUPAC name of 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid (CID 142962773) is 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid?
The canonical SMILES for 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid is O=Cc1ccc(CN2CCN(CCP(O)O)CC2)cc1.
What is the InChIKey of 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid?
The InChIKey is WPVVVIOHFVWCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O3P/c17-12-14-3-1-13(2-4-14)11-16-7-5-15(6-8-16)9-10-20(18)19/h1-4,12,18-19H,5-11H2.
What are the key properties of 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid?
2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid has a molecular weight of 296.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-formylphenyl)methyl]piperazin-1-yl]ethylphosphonous acid is sourced from PubChem (CID 142962773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).