1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid

C25H33N3O4 — CID 17369760

IUPAC1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
SMILESCc1cccc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3.C2H2O4/c1-20-6-5-7-21(18-20)19-24-12-10-23(11-13-24)26-16-14-25(15-17-26)22-8-3-2-4-9-22;3-1(4)2(5)6/h2-9,18,23H,10-17,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyLWDULJDCLYUYHN-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.94
Rot. Bonds4

About 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid

1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid (PubChem CID 17369760) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
PubChem CID17369760
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
SMILESCc1cccc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H31N3.C2H2O4/c1-20-6-5-7-21(18-20)19-24-12-10-23(11-13-24)26-16-14-25(15-17-26)22-8-3-2-4-9-22;3-1(4)2(5)6/h2-9,18,23H,10-17,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyLWDULJDCLYUYHN-UHFFFAOYSA-N
XLogP2.94
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.94
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

1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
oxalic acid;1-phenyl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]piperazine
CID 90484045
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369313
N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid
CID 17369343
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369209
oxalic acid;1-phenyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine
CID 2912739
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine
CID 2912108
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid (CID 17369760) is 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid is Cc1cccc(CN2CCC(N3CCN(c4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
The InChIKey is LWDULJDCLYUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3.C2H2O4/c1-20-6-5-7-21(18-20)19-24-12-10-23(11-13-24)26-16-14-25(15-17-26)22-8-3-2-4-9-22;3-1(4)2(5)6/h2-9,18,23H,10-17,19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid?
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid has a molecular weight of 439.56 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid is sourced from PubChem (CID 17369760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).