bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid

C58H66N4O12 — CID 173182081

IUPACbis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(CCNC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1.c1ccc(CCNC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/2C26H30N2.3C2H2O4/c2*1-4-10-23(11-5-1)16-19-27-26(25-14-8-3-9-15-25)17-20-28(21-18-26)22-24-12-6-2-7-13-24;3*3-1(4)2(5)6/h2*1-15,27H,16-22H2;3*(H,3,4)(H,5,6)
InChIKeyDDHVMEHHQQSCGC-UHFFFAOYSA-N
MW1011.18 g/mol
LogP7.49
Rot. Bonds14

About bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid

bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid (PubChem CID 173182081) has the molecular formula C58H66N4O12 and a molecular weight of 1011.18 g/mol. Its IUPAC name is bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid.

Molecular Properties

Compound Namebis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid
PubChem CID173182081
Molecular FormulaC58H66N4O12
Molecular Weight1011.18 g/mol
Exact Mass1010.47
IUPAC Namebis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(CCNC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1.c1ccc(CCNC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/2C26H30N2.3C2H2O4/c2*1-4-10-23(11-5-1)16-19-27-26(25-14-8-3-9-15-25)17-20-28(21-18-26)22-24-12-6-2-7-13-24;3*3-1(4)2(5)6/h2*1-15,27H,16-22H2;3*(H,3,4)(H,5,6)
InChIKeyDDHVMEHHQQSCGC-UHFFFAOYSA-N
XLogP7.49
TPSA254.34 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.18
LogP ≤ 57.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-(2-phenylethyl)piperidin-4-ol
CID 143477186
1-[(1-benzyl-4-phenylpiperidin-4-yl)amino]cyclobutane-1-carbaldehyde
CID 174309870
N-[1-benzyl-4-(3-pyrrol-1-ylphenyl)piperidin-4-yl]acetamide
CID 143477247
N-[1-benzyl-4-(3-fluorophenyl)piperidin-4-yl]acetamide
CID 68830269
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]benzamide
CID 20694800
4-amino-1-benzylpiperidine-4-carbohydrazide
CID 21495768
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
[1-benzyl-4-(benzylamino)piperidin-4-yl]methanol
CID 22359957
methyl (E)-3-(1-benzyl-4-phenylpiperidin-4-yl)prop-2-enoate
CID 20608997
1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid?
The IUPAC name of bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid (CID 173182081) is bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid.
What is the SMILES notation for bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid?
The canonical SMILES for bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc(CCNC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1.c1ccc(CCNC2(c3ccccc3)CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid?
The InChIKey is DDHVMEHHQQSCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30N2.3C2H2O4/c2*1-4-10-23(11-5-1)16-19-27-26(25-14-8-3-9-15-25)17-20-28(21-18-26)22-24-12-6-2-7-13-24;3*3-1(4)2(5)6/h2*1-15,27H,16-22H2;3*(H,3,4)(H,5,6).
What are the key properties of bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid?
bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid has a molecular weight of 1011.18 g/mol, XLogP of 7.49, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-4-phenyl-N-(2-phenylethyl)piperidin-4-amine);oxalic acid is sourced from PubChem (CID 173182081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).