1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid

C21H27ClN2O7 — CID 15945140

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccco2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H25ClN2O3.C2H2O4/c1-15-4-5-16(20)11-19(15)22-8-6-21(7-9-22)12-17(23)13-24-14-18-3-2-10-25-18;3-1(4)2(5)6/h2-5,10-11,17,23H,6-9,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHXJGCGWAXIGHEF-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.10
Rot. Bonds7

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid (PubChem CID 15945140) has the molecular formula C21H27ClN2O7 and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid
PubChem CID15945140
Molecular FormulaC21H27ClN2O7
Molecular Weight454.91 g/mol
Exact Mass454.15
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccco2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H25ClN2O3.C2H2O4/c1-15-4-5-16(20)11-19(15)22-8-6-21(7-9-22)12-17(23)13-24-14-18-3-2-10-25-18;3-1(4)2(5)6/h2-5,10-11,17,23H,6-9,12-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyHXJGCGWAXIGHEF-UHFFFAOYSA-N
XLogP2.10
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol
CID 3681676
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethoxypropan-2-ol
CID 3733106
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2-phenylpropoxy)propan-2-ol
CID 18884586
1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2920080
(2S)-1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 942774
1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2771920
4-[4-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 3744667
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 30930129
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride
CID 16832245
(2S)-1-(furan-2-ylmethoxy)-3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95271858
1-(furan-2-ylmethoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 47005306

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid (CID 15945140) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid is Cc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccco2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid?
The InChIKey is HXJGCGWAXIGHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3.C2H2O4/c1-15-4-5-16(20)11-19(15)22-8-6-21(7-9-22)12-17(23)13-24-14-18-3-2-10-25-18;3-1(4)2(5)6/h2-5,10-11,17,23H,6-9,12-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid has a molecular weight of 454.91 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(furan-2-ylmethoxy)propan-2-ol;oxalic acid is sourced from PubChem (CID 15945140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).