4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid

C21H30N2O4 — CID 24842569

IUPAC4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid
SMILESCC(C)CC(C#N)(CCN1CCCCC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2.C2H2O4/c1-17(2)15-19(16-20,18-9-5-3-6-10-18)11-14-21-12-7-4-8-13-21;3-1(4)2(5)6/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBWCHQLXOTOKJAW-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.53
Rot. Bonds6

About 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid

4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid (PubChem CID 24842569) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid.

Molecular Properties

Compound Name4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid
PubChem CID24842569
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid
SMILESCC(C)CC(C#N)(CCN1CCCCC1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2.C2H2O4/c1-17(2)15-19(16-20,18-9-5-3-6-10-18)11-14-21-12-7-4-8-13-21;3-1(4)2(5)6/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBWCHQLXOTOKJAW-UHFFFAOYSA-N
XLogP3.53
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;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-phenylpropyl)piperazine;oxalic acid
CID 23724195
oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
Oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 23723097
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
Oxalic acid;1-(2-phenylpropyl)piperidine
CID 23724331
4-(4-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674648
Oxalic acid--2-(1-benzyl-1H-inden-3-yl)-N,N-diethylethan-1-amine (1/1)
CID 205588
1-(4-Cyano-4,4-diphenyl-butyl)-piperidine-4-carboxylic acid
CID 11689833
1-Methyl-3-phenylpyrrolidine;oxalic acid
CID 46907274
3-Methyl-1-phenyl-3-azabicyclo[3.1.0]hexane;oxalic acid
CID 46907275
4-(3-Benzylphenyl)-1-methylpiperidine;oxalic acid
CID 90674647
alpha,alpha-Diphenyl-4-morpholinebutyronitrile oxalate
CID 24840211

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid?
The IUPAC name of 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid (CID 24842569) is 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid.
What is the SMILES notation for 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid?
The canonical SMILES for 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid is CC(C)CC(C#N)(CCN1CCCCC1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid?
The InChIKey is BWCHQLXOTOKJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2.C2H2O4/c1-17(2)15-19(16-20,18-9-5-3-6-10-18)11-14-21-12-7-4-8-13-21;3-1(4)2(5)6/h3,5-6,9-10,17H,4,7-8,11-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid?
4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid has a molecular weight of 374.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile;oxalic acid is sourced from PubChem (CID 24842569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).