[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

C22H25Cl2N3O4 — CID 66797003

IUPAC[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(-c2ccc(C(=O)N3CCNC[C@@H]3COc3cccnc3)o2)cc1.Cl.Cl
InChIInChI=1S/C22H23N3O4.2ClH/c1-27-18-6-4-16(5-7-18)20-8-9-21(29-20)22(26)25-12-11-24-13-17(25)15-28-19-3-2-10-23-14-19;;/h2-10,14,17,24H,11-13,15H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyVDNSZWDUYPAQID-ZEECNFPPSA-N
MW466.37 g/mol
LogP3.69
Rot. Bonds6

About [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride

[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 66797003) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID66797003
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Name[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(-c2ccc(C(=O)N3CCNC[C@@H]3COc3cccnc3)o2)cc1.Cl.Cl
InChIInChI=1S/C22H23N3O4.2ClH/c1-27-18-6-4-16(5-7-18)20-8-9-21(29-20)22(26)25-12-11-24-13-17(25)15-28-19-3-2-10-23-14-19;;/h2-10,14,17,24H,11-13,15H2,1H3;2*1H/t17-;;/m1../s1
InChIKeyVDNSZWDUYPAQID-ZEECNFPPSA-N
XLogP3.69
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796692
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955
[5-(2,4-dichlorophenyl)furan-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66797196
N-[4-(4-methoxyphenyl)phenyl]-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878565
N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878344
(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]methanone
CID 158213092
N-[(3-methoxyphenyl)methyl]-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797153
phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796546
N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643580
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride (CID 66797003) is [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is COc1ccc(-c2ccc(C(=O)N3CCNC[C@@H]3COc3cccnc3)o2)cc1.Cl.Cl.
What is the InChIKey of [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is VDNSZWDUYPAQID-ZEECNFPPSA-N. The full InChI is InChI=1S/C22H23N3O4.2ClH/c1-27-18-6-4-16(5-7-18)20-8-9-21(29-20)22(26)25-12-11-24-13-17(25)15-28-19-3-2-10-23-14-19;;/h2-10,14,17,24H,11-13,15H2,1H3;2*1H/t17-;;/m1../s1.
What are the key properties of [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride?
[5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 466.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)furan-2-yl]-[(2R)-2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 66797003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).