[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid

C21H24N2O5 — CID 17366470

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCc1ccccc1CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-16-7-5-6-10-18(16)15-20-11-13-21(14-12-20)19(22)17-8-3-2-4-9-17;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyCRNNDOLBIQKEFJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.11
Rot. Bonds3

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid (PubChem CID 17366470) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
PubChem CID17366470
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCc1ccccc1CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-16-7-5-6-10-18(16)15-20-11-13-21(14-12-20)19(22)17-8-3-2-4-9-17;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyCRNNDOLBIQKEFJ-UHFFFAOYSA-N
XLogP2.11
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 9162740
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 146084829
2,3-dihydro-1H-inden-5-yl-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642471
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid (CID 17366470) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid is Cc1ccccc1CN1CCN(C(=O)c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The InChIKey is CRNNDOLBIQKEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.C2H2O4/c1-16-7-5-6-10-18(16)15-20-11-13-21(14-12-20)19(22)17-8-3-2-4-9-17;3-1(4)2(5)6/h2-10H,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid has a molecular weight of 384.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 17366470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).