(4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid

C19H28N2O7 — CID 2927232

IUPAC(4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid
SMILESCCC(C)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-5-13(2)18-6-8-19(9-7-18)17(20)14-10-15(21-3)12-16(11-14)22-4;3-1(4)2(5)6/h10-13H,5-9H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyBPHAIBURJGUQDA-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.42
Rot. Bonds5

About (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid

(4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid (PubChem CID 2927232) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name(4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid
PubChem CID2927232
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name(4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid
SMILESCCC(C)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H26N2O3.C2H2O4/c1-5-13(2)18-6-8-19(9-7-18)17(20)14-10-15(21-3)12-16(11-14)22-4;3-1(4)2(5)6/h10-13H,5-9H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyBPHAIBURJGUQDA-UHFFFAOYSA-N
XLogP1.42
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3,5-dimethoxybenzamide
CID 14514271
(4-Pentan-3-ylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1131674
4-(3,5-Dimethoxy-4-methylbenzoyl)piperazin-2-one
CID 4790851
(2,6-Dimethoxyphenyl)-piperazin-1-ylmethanone;oxalic acid
CID 24747091
N-[3-(4-{3-[(3,5-dimethoxybenzoyl)amino]propyl}-1-piperazinyl)propyl]-3,5-dimethoxybenzamide
CID 4077212
2-Methyl-1,4-bis(3,4,5-trimethoxybenzoyl)piperazine
CID 460553
N-{2-[(3,5-dimethoxybenzoyl)amino]-1-methylethyl}-3,5-dimethoxybenzamide
CID 4186597
Piperazine, 1-methyl-4-(3,4,5-trimethoxybenzoyl)-
CID 96142
[3-Ethyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 460656
(3,5-Dimethoxy-phenyl)-[4-(3-fluoro-benzyl)-piperazin-1-yl]-methanone
CID 644622
[4-(3-Fluoro-benzyl)-piperazin-1-yl]-(3-methoxy-phenyl)-methanone
CID 653013
(3,4-Dimethoxy-phenyl)-[4-(4-hydroxy-3,5-dimethoxy-benzyl)-piperazin-1-yl]-methanone
CID 654733

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid?
The IUPAC name of (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid (CID 2927232) is (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid?
The canonical SMILES for (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid is CCC(C)N1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid?
The InChIKey is BPHAIBURJGUQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C2H2O4/c1-5-13(2)18-6-8-19(9-7-18)17(20)14-10-15(21-3)12-16(11-14)22-4;3-1(4)2(5)6/h10-13H,5-9H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid?
(4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid has a molecular weight of 396.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylpiperazin-1-yl)-(3,5-dimethoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 2927232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).