1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid

C23H30N2O4 — CID 2879915

IUPAC1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2.C2H2O4/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20;3-1(4)2(5)6/h2-5,7-10,17H,6,11-16,18H2,1H3;(H,3,4)(H,5,6)
InChIKeyQIAQDDJHFBNKSZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.90
Rot. Bonds6

About 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid

1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (PubChem CID 2879915) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
PubChem CID2879915
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2.C2H2O4/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20;3-1(4)2(5)6/h2-5,7-10,17H,6,11-16,18H2,1H3;(H,3,4)(H,5,6)
InChIKeyQIAQDDJHFBNKSZ-UHFFFAOYSA-N
XLogP2.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.90
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

Cyclizine Lactate
CID 71473
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 23724275
1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
Deschlorocetirizine
CID 3068851
Benzyl-(2-fluoro-benzyl)-methyl-amine
CID 654983
1-(4-Chlorobenzyl)-4-(3-methylbenzyl)piperazine oxalate
CID 2874471
1-(Benzylsulfonyl)-4-(4-ethylbenzyl)piperazine oxalate
CID 2900486

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (CID 2879915) is 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is Cc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The InChIKey is QIAQDDJHFBNKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.C2H2O4/c1-19-7-5-10-21(17-19)18-23-15-13-22(14-16-23)12-6-11-20-8-3-2-4-9-20;3-1(4)2(5)6/h2-5,7-10,17H,6,11-16,18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid has a molecular weight of 398.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is sourced from PubChem (CID 2879915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).