[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid

C30H39N3O5 — CID 2903787

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid
SMILESCC(=Cc1ccccc1)CN1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C28H37N3O.C2H2O4/c1-22(20-25-9-5-4-6-10-25)21-29-14-12-26(13-15-29)28(32)31-18-16-30(17-19-31)27-11-7-8-23(2)24(27)3;3-1(4)2(5)6/h4-11,20,26H,12-19,21H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPDDXEFRIUXTYMW-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.92
Rot. Bonds5

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid (PubChem CID 2903787) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid
PubChem CID2903787
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid
SMILESCC(=Cc1ccccc1)CN1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C28H37N3O.C2H2O4/c1-22(20-25-9-5-4-6-10-25)21-29-14-12-26(13-15-29)28(32)31-18-16-30(17-19-31)27-11-7-8-23(2)24(27)3;3-1(4)2(5)6/h4-11,20,26H,12-19,21H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPDDXEFRIUXTYMW-UHFFFAOYSA-N
XLogP3.92
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 2903793
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 3300598
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259305
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
ethyl 1-(2-methyl-3-phenylprop-2-enyl)piperidine-4-carboxylate
CID 757381
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]piperazine-1-carbaldehyde
CID 108995753
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid (CID 2903787) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid is CC(=Cc1ccccc1)CN1CCC(C(=O)N2CCN(c3cccc(C)c3C)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid?
The InChIKey is PDDXEFRIUXTYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O.C2H2O4/c1-22(20-25-9-5-4-6-10-25)21-29-14-12-26(13-15-29)28(32)31-18-16-30(17-19-31)27-11-7-8-23(2)24(27)3;3-1(4)2(5)6/h4-11,20,26H,12-19,21H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid has a molecular weight of 521.66 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methyl-3-phenylprop-2-enyl)piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 2903787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).