4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride

C19H26Cl2N2O3 — CID 156599355

IUPAC4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(C(c2ccccc2)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C19H24N2O3.2ClH/c22-13-12-20-8-10-21(11-9-20)19(15-4-2-1-3-5-15)16-6-7-17(23)18(24)14-16;;/h1-7,14,19,22-24H,8-13H2;2*1H
InChIKeyKYRRIBUOEMLRFW-UHFFFAOYSA-N
MW401.33 g/mol
LogP2.64
Rot. Bonds5

About 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride

4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride (PubChem CID 156599355) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride
PubChem CID156599355
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC Name4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride
SMILESCl.Cl.OCCN1CCN(C(c2ccccc2)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C19H24N2O3.2ClH/c22-13-12-20-8-10-21(11-9-20)19(15-4-2-1-3-5-15)16-6-7-17(23)18(24)14-16;;/h1-7,14,19,22-24H,8-13H2;2*1H
InChIKeyKYRRIBUOEMLRFW-UHFFFAOYSA-N
XLogP2.64
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine
CID 71411855
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
1-benzhydryl-4-butylpiperazine
CID 13416419
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-benzyl-3-[(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54728993
1-benzhydryl-4-(2-piperidin-1-ylethyl)piperazine;oxalic acid
CID 71411854
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
2,6-ditert-butyl-4-[[4-(dimethylamino)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 4102594
4-(4-benzhydrylpiperazin-1-yl)butan-2-amine
CID 71433044
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
CID 123286407

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride (CID 156599355) is 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride is Cl.Cl.OCCN1CCN(C(c2ccccc2)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is KYRRIBUOEMLRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3.2ClH/c22-13-12-20-8-10-21(11-9-20)19(15-4-2-1-3-5-15)16-6-7-17(23)18(24)14-16;;/h1-7,14,19,22-24H,8-13H2;2*1H.
What are the key properties of 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride?
4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 401.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethyl)piperazin-1-yl]-phenylmethyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 156599355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).