3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid

C31H32Cl2N2O5 — CID 70427152

IUPAC3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid
SMILESN#CC(CC1CCCN(CCCOc2c(Cl)cccc2Cl)C1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C29H30Cl2N2O.C2H2O4/c30-26-15-7-16-27(31)28(26)34-19-9-18-33-17-8-10-23(21-33)20-29(22-32,24-11-3-1-4-12-24)25-13-5-2-6-14-25;3-1(4)2(5)6/h1-7,11-16,23H,8-10,17-21H2;(H,3,4)(H,5,6)
InChIKeyDJSFXIINASSYDZ-UHFFFAOYSA-N
MW583.51 g/mol
LogP6.53
Rot. Bonds9

About 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid

3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid (PubChem CID 70427152) has the molecular formula C31H32Cl2N2O5 and a molecular weight of 583.51 g/mol. Its IUPAC name is 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid.

Molecular Properties

Compound Name3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid
PubChem CID70427152
Molecular FormulaC31H32Cl2N2O5
Molecular Weight583.51 g/mol
Exact Mass582.17
IUPAC Name3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid
SMILESN#CC(CC1CCCN(CCCOc2c(Cl)cccc2Cl)C1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C29H30Cl2N2O.C2H2O4/c30-26-15-7-16-27(31)28(26)34-19-9-18-33-17-8-10-23(21-33)20-29(22-32,24-11-3-1-4-12-24)25-13-5-2-6-14-25;3-1(4)2(5)6/h1-7,11-16,23H,8-10,17-21H2;(H,3,4)(H,5,6)
InChIKeyDJSFXIINASSYDZ-UHFFFAOYSA-N
XLogP6.53
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
CID 70427262
1-[1-[2-(2,6-dichlorophenoxy)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 61203648
3-[1-(3-phenoxypropyl)-2-propan-2-ylazocan-5-yl]-2,2-diphenylpropanenitrile
CID 143048758
3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755674
[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-3-yl]methanamine
CID 62063405
5-[4-(2-chlorophenyl)piperazin-1-yl]-2,2-diphenylpentanenitrile
CID 102175155
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
N-[1-[2-(2,6-dichlorophenoxy)ethyl]piperidin-4-yl]benzamide
CID 33104635
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
1-[2-(2,6-dichlorophenoxy)ethyl]azetidin-3-amine
CID 65249570

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid?
The IUPAC name of 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid (CID 70427152) is 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid.
What is the SMILES notation for 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid?
The canonical SMILES for 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid is N#CC(CC1CCCN(CCCOc2c(Cl)cccc2Cl)C1)(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid?
The InChIKey is DJSFXIINASSYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O.C2H2O4/c30-26-15-7-16-27(31)28(26)34-19-9-18-33-17-8-10-23(21-33)20-29(22-32,24-11-3-1-4-12-24)25-13-5-2-6-14-25;3-1(4)2(5)6/h1-7,11-16,23H,8-10,17-21H2;(H,3,4)(H,5,6).
What are the key properties of 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid?
3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid has a molecular weight of 583.51 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid is sourced from PubChem (CID 70427152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).