(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid

C30H42N4O5 — CID 171151350

IUPAC(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
SMILESCCN(CC)c1ccc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C28H40N4O.C2H2O4/c1-3-31(4-2)27-12-10-25(11-13-27)23-29-16-14-26(15-17-29)28(33)32-20-18-30(19-21-32)22-24-8-6-5-7-9-24;3-1(4)2(5)6/h5-13,26H,3-4,14-23H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKQRHQZCNQANPRQ-UHFFFAOYSA-N
MW538.69 g/mol
LogP3.24
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid

(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 171151350) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
PubChem CID171151350
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid
SMILESCCN(CC)c1ccc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C28H40N4O.C2H2O4/c1-3-31(4-2)27-12-10-25(11-13-27)23-29-16-14-26(15-17-29)28(33)32-20-18-30(19-21-32)22-24-8-6-5-7-9-24;3-1(4)2(5)6/h5-13,26H,3-4,14-23H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKQRHQZCNQANPRQ-UHFFFAOYSA-N
XLogP3.24
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid with MolForge

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Related Compounds

[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 126469034
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
(4-benzylpiperazin-1-yl)-[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 1096570
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
1-(4-benzylpiperazin-1-yl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55446651
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
CID 67037740
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 171151329
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 45018644

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid (CID 171151350) is (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid is CCN(CC)c1ccc(CN2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid?
The InChIKey is KQRHQZCNQANPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O.C2H2O4/c1-3-31(4-2)27-12-10-25(11-13-27)23-29-16-14-26(15-17-29)28(33)32-20-18-30(19-21-32)22-24-8-6-5-7-9-24;3-1(4)2(5)6/h5-13,26H,3-4,14-23H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid?
(4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 538.69 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[[4-(diethylamino)phenyl]methyl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 171151350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).