1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid

C30H38N2O5S — CID 25006733

IUPAC1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid
SMILESC(=C/N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)\Cc1ccccc1.O=S(=O)(O)CCO
InChIInChI=1S/C28H32N2O.C2H6O4S/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;3-1-2-7(4,5)6/h1-12,14-18,28H,13,19-24H2;3H,1-2H2,(H,4,5,6)/b18-10+;
InChIKeyDDSYLTMRGNPTLL-DYMYMWKRSA-N
MW538.71 g/mol
LogP4.03
Rot. Bonds11

About 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid

1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid (PubChem CID 25006733) has the molecular formula C30H38N2O5S and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid
PubChem CID25006733
Molecular FormulaC30H38N2O5S
Molecular Weight538.71 g/mol
Exact Mass538.25
IUPAC Name1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid
SMILESC(=C/N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)\Cc1ccccc1.O=S(=O)(O)CCO
InChIInChI=1S/C28H32N2O.C2H6O4S/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;3-1-2-7(4,5)6/h1-12,14-18,28H,13,19-24H2;3H,1-2H2,(H,4,5,6)/b18-10+;
InChIKeyDDSYLTMRGNPTLL-DYMYMWKRSA-N
XLogP4.03
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic 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

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;butanedioic acid
CID 25002817
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxybenzoic acid
CID 25003904
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine;sulfuric acid
CID 10239703
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 67946514
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid?
The IUPAC name of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid (CID 25006733) is 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid is C(=C/N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)\Cc1ccccc1.O=S(=O)(O)CCO.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid?
The InChIKey is DDSYLTMRGNPTLL-DYMYMWKRSA-N. The full InChI is InChI=1S/C28H32N2O.C2H6O4S/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27;3-1-2-7(4,5)6/h1-12,14-18,28H,13,19-24H2;3H,1-2H2,(H,4,5,6)/b18-10+;.
What are the key properties of 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid?
1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid has a molecular weight of 538.71 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-4-[(E)-3-phenylprop-1-enyl]piperazine;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 25006733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).