bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate

C32H50N4O7 — CID 156599366

IUPACbis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
SMILESO.O=C(O)CCN1CCN(CCOCc2ccccc2)CC1.O=C(O)CCN1CCN(CCOCc2ccccc2)CC1
InChIInChI=1S/2C16H24N2O3.H2O/c2*19-16(20)6-7-17-8-10-18(11-9-17)12-13-21-14-15-4-2-1-3-5-15;/h2*1-5H,6-14H2,(H,19,20);1H2
InChIKeyHTDPMHXZTKRXRL-UHFFFAOYSA-N
MW602.77 g/mol
LogP1.77
Rot. Bonds16

About bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate

bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate (PubChem CID 156599366) has the molecular formula C32H50N4O7 and a molecular weight of 602.77 g/mol. Its IUPAC name is bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate.

Molecular Properties

Compound Namebis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
PubChem CID156599366
Molecular FormulaC32H50N4O7
Molecular Weight602.77 g/mol
Exact Mass602.37
IUPAC Namebis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
SMILESO.O=C(O)CCN1CCN(CCOCc2ccccc2)CC1.O=C(O)CCN1CCN(CCOCc2ccccc2)CC1
InChIInChI=1S/2C16H24N2O3.H2O/c2*19-16(20)6-7-17-8-10-18(11-9-17)12-13-21-14-15-4-2-1-3-5-15;/h2*1-5H,6-14H2,(H,19,20);1H2
InChIKeyHTDPMHXZTKRXRL-UHFFFAOYSA-N
XLogP1.77
TPSA137.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
1-methyl-4-(2-phenylmethoxyethyl)piperazine
CID 13309119
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
1-(2-phenylmethoxyethyl)piperazine;dihydrochloride
CID 154704526
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
4-(3-phenylmethoxypropyl)-1,4-thiazinane 1-oxide
CID 24728036
benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate?
The IUPAC name of bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate (CID 156599366) is bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate.
What is the SMILES notation for bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate?
The canonical SMILES for bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate is O.O=C(O)CCN1CCN(CCOCc2ccccc2)CC1.O=C(O)CCN1CCN(CCOCc2ccccc2)CC1.
What is the InChIKey of bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate?
The InChIKey is HTDPMHXZTKRXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24N2O3.H2O/c2*19-16(20)6-7-17-8-10-18(11-9-17)12-13-21-14-15-4-2-1-3-5-15;/h2*1-5H,6-14H2,(H,19,20);1H2.
What are the key properties of bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate?
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate has a molecular weight of 602.77 g/mol, XLogP of 1.77, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate is sourced from PubChem (CID 156599366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).