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

C24H28N2O5 — CID 652765

IUPAC[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C22H26N2O.C2H2O4/c25-22(21-12-6-10-19-9-4-5-11-20(19)21)24-15-13-23(14-16-24)17-18-7-2-1-3-8-18;3-1(4)2(5)6/h1-2,4-6,9-12,18H,3,7-8,13-17H2;(H,3,4)(H,5,6)
InChIKeyYFQURQQBSYRGKF-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.11
Rot. Bonds3

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

[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (PubChem CID 652765) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
PubChem CID652765
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(CC2CC=CCC2)CC1
InChIInChI=1S/C22H26N2O.C2H2O4/c25-22(21-12-6-10-19-9-4-5-11-20(19)21)24-15-13-23(14-16-24)17-18-7-2-1-3-8-18;3-1(4)2(5)6/h1-2,4-6,9-12,18H,3,7-8,13-17H2;(H,3,4)(H,5,6)
InChIKeyYFQURQQBSYRGKF-UHFFFAOYSA-N
XLogP3.11
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.11
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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Related Compounds

Virstatin
CID 145949
Bunaftine
CID 36131
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
1-(Naphthalene-1-carbonyl)piperidine-3-carboxylic acid
CID 16226845
Naphthalen-1-yl(piperidin-1-yl)methanone
CID 229390
1-(Naphthalene-1-carbonyl)-piperidine-4-carboxylic acid amide
CID 845121
(4-Methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 883764
4-(Naphthalene-2-carbonyl)-piperazine-1-carboxylic acid ethyl ester
CID 883848
2-[2-(4-Methylpiperidin-1-yl)-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
CID 2905953
[4-(4-Methyl-benzyl)-piperazin-1-yl]-naphthalen-1-yl-methanone
CID 17385082
(3,5-Dimethylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 24686521
(4-Methylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 787690

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (CID 652765) is [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.
What is the SMILES notation for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The canonical SMILES for [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(CC2CC=CCC2)CC1.
What is the InChIKey of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The InChIKey is YFQURQQBSYRGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.C2H2O4/c25-22(21-12-6-10-19-9-4-5-11-20(19)21)24-15-13-23(14-16-24)17-18-7-2-1-3-8-18;3-1(4)2(5)6/h1-2,4-6,9-12,18H,3,7-8,13-17H2;(H,3,4)(H,5,6).
What are the key properties of [4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid has a molecular weight of 424.50 g/mol, XLogP of 3.11, 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]-naphthalen-1-ylmethanone;oxalic acid is sourced from PubChem (CID 652765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).