[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

C21H28N2O6 — CID 17385000

IUPAC[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(CC3CC=CCC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O2.C2H2O4/c1-23-18-9-5-8-17(14-18)19(22)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16;3-1(4)2(5)6/h2-3,5,8-9,14,16H,4,6-7,10-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyBJHXVNBANIOHQO-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.96
Rot. Bonds4

About [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (PubChem CID 17385000) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
PubChem CID17385000
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(CC3CC=CCC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O2.C2H2O4/c1-23-18-9-5-8-17(14-18)19(22)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16;3-1(4)2(5)6/h2-3,5,8-9,14,16H,4,6-7,10-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyBJHXVNBANIOHQO-UHFFFAOYSA-N
XLogP1.96
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 6939773
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone;oxalic acid
CID 17369214
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350
[3-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 91919018
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2881442
(4-cyclopentylpiperazin-1-yl)-(3-methoxyphenyl)methanone;oxalic acid
CID 17366000
[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 95718703
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 29154201
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 873466

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (CID 17385000) is [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is COc1cccc(C(=O)N2CCN(CC3CC=CCC3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The InChIKey is BJHXVNBANIOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.C2H2O4/c1-23-18-9-5-8-17(14-18)19(22)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16;3-1(4)2(5)6/h2-3,5,8-9,14,16H,4,6-7,10-13,15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid has a molecular weight of 404.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 17385000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).