(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid

C21H25N3O7 — CID 90483246

IUPAC(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccncc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O3.C2H2O4/c1-24-17-5-3-4-16(18(17)25-2)19(23)22-12-10-21(11-13-22)14-15-6-8-20-9-7-15;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDUJLKBWKGVIKRW-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.21
Rot. Bonds5

About (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid

(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 90483246) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID90483246
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccncc3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O3.C2H2O4/c1-24-17-5-3-4-16(18(17)25-2)19(23)22-12-10-21(11-13-22)14-15-6-8-20-9-7-15;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDUJLKBWKGVIKRW-UHFFFAOYSA-N
XLogP1.21
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366104
(2,3-dimethoxyphenyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122464
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 19323261
(2-butoxyphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70745468
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
[2-(N-methylanilino)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 55756639
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 19325526
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
CID 163403651
CID 163403651

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid (CID 90483246) is (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid is COc1cccc(C(=O)N2CCN(Cc3ccncc3)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is DUJLKBWKGVIKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C2H2O4/c1-24-17-5-3-4-16(18(17)25-2)19(23)22-12-10-21(11-13-22)14-15-6-8-20-9-7-15;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 431.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 90483246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).