1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

C23H29ClN2O7 — CID 126476486

IUPAC1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H27ClN2O3.C2H2O4/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKAUCVWTZMUZNOO-UHFFFAOYSA-N
MW480.95 g/mol
LogP2.84
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 126476486) has the molecular formula C23H29ClN2O7 and a molecular weight of 480.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID126476486
Molecular FormulaC23H29ClN2O7
Molecular Weight480.95 g/mol
Exact Mass480.17
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C21H27ClN2O3.C2H2O4/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKAUCVWTZMUZNOO-UHFFFAOYSA-N
XLogP2.84
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
1-[(2-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775353
1-methylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366145
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
(3R)-1-[(2-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94023181
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55647454
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 126476486) is 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1cc(CN2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is KAUCVWTZMUZNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3.C2H2O4/c1-25-19-12-16(13-20(26-2)21(19)27-3)14-23-8-10-24(11-9-23)15-17-6-4-5-7-18(17)22;3-1(4)2(5)6/h4-7,12-13H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 480.95 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 126476486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).