(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid

C25H31N3O6 — CID 2910930

IUPAC(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-28-22-9-7-19(8-10-22)23(27)26-13-11-21(12-14-26)25-17-15-24(16-18-25)20-5-3-2-4-6-20;3-1(4)2(5)6/h2-10,21H,11-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyWPCPRRLCSMOOMA-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.28
Rot. Bonds4

About (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid

(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid (PubChem CID 2910930) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
PubChem CID2910930
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-28-22-9-7-19(8-10-22)23(27)26-13-11-21(12-14-26)25-17-15-24(16-18-25)20-5-3-2-4-6-20;3-1(4)2(5)6/h2-10,21H,11-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyWPCPRRLCSMOOMA-UHFFFAOYSA-N
XLogP2.28
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;(4-phenylphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 17369365
(4-fluorophenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 17369235
(4-methoxyphenyl)-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462226
[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 45235456
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 45194665
(4-cyclopentylpiperazin-1-yl)-(3-methoxyphenyl)methanone;oxalic acid
CID 17366000
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 126058914
[4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 17369253

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The IUPAC name of (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid (CID 2910930) is (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The canonical SMILES for (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid is COc1ccc(C(=O)N2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
The InChIKey is WPCPRRLCSMOOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C2H2O4/c1-28-22-9-7-19(8-10-22)23(27)26-13-11-21(12-14-26)25-17-15-24(16-18-25)20-5-3-2-4-6-20;3-1(4)2(5)6/h2-10,21H,11-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid?
(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid has a molecular weight of 469.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 2910930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).