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

C20H26N2O5 — CID 647296

IUPAC[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C18H24N2O.C2H2O4/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-3,5-6,9-10,16H,4,7-8,11-15H2;(H,3,4)(H,5,6)
InChIKeyCCCWFDQRKZCHTC-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.96
Rot. Bonds3

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

[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid (PubChem CID 647296) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid
PubChem CID647296
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C18H24N2O.C2H2O4/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-3,5-6,9-10,16H,4,7-8,11-15H2;(H,3,4)(H,5,6)
InChIKeyCCCWFDQRKZCHTC-UHFFFAOYSA-N
XLogP1.96
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid (CID 647296) is [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(CC2CC=CCC2)CC1.
What is the InChIKey of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
The InChIKey is CCCWFDQRKZCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.C2H2O4/c21-18(17-9-5-2-6-10-17)20-13-11-19(12-14-20)15-16-7-3-1-4-8-16;3-1(4)2(5)6/h1-3,5-6,9-10,16H,4,7-8,11-15H2;(H,3,4)(H,5,6).
What are the key properties of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid?
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid has a molecular weight of 374.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 647296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).