1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride

C19H30Cl2N2O4-2 — CID 21237632

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
SMILESC=CCc1ccc(OCC(O)CN2CCN(CCO)CC2)c(OC)c1.[Cl-].[Cl-]
InChIInChI=1S/C19H30N2O4.2ClH/c1-3-4-16-5-6-18(19(13-16)24-2)25-15-17(23)14-21-9-7-20(8-10-21)11-12-22;;/h3,5-6,13,17,22-23H,1,4,7-12,14-15H2,2H3;2*1H/p-2
InChIKeyZPAJKACSLCDIQZ-UHFFFAOYSA-L
MW421.37 g/mol
LogP-5.22
Rot. Bonds10

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride (PubChem CID 21237632) has the molecular formula C19H30Cl2N2O4-2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
PubChem CID21237632
Molecular FormulaC19H30Cl2N2O4-2
Molecular Weight421.37 g/mol
Exact Mass420.16
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
SMILESC=CCc1ccc(OCC(O)CN2CCN(CCO)CC2)c(OC)c1.[Cl-].[Cl-]
InChIInChI=1S/C19H30N2O4.2ClH/c1-3-4-16-5-6-18(19(13-16)24-2)25-15-17(23)14-21-9-7-20(8-10-21)11-12-22;;/h3,5-6,13,17,22-23H,1,4,7-12,14-15H2,2H3;2*1H/p-2
InChIKeyZPAJKACSLCDIQZ-UHFFFAOYSA-L
XLogP-5.22
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 5-5.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 29169851
hydron;1-(2-methoxy-4-prop-2-enylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;chloride
CID 2997672
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7120868
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 2370312
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3522870
3-[(2R)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-azaspiro[5.5]undecane-2,4-dione
CID 95352235
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806863
2-[[1-[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16806857
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride (CID 21237632) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride is C=CCc1ccc(OCC(O)CN2CCN(CCO)CC2)c(OC)c1.[Cl-].[Cl-].
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride?
The InChIKey is ZPAJKACSLCDIQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H30N2O4.2ClH/c1-3-4-16-5-6-18(19(13-16)24-2)25-15-17(23)14-21-9-7-20(8-10-21)11-12-22;;/h3,5-6,13,17,22-23H,1,4,7-12,14-15H2,2H3;2*1H/p-2.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride has a molecular weight of 421.37 g/mol, XLogP of -5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride is sourced from PubChem (CID 21237632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).