1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid

C22H33Cl2N3O5 — CID 163328469

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid
SMILESCN(C)CC(C)(C)CNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H31Cl2N3O.C2H2O4/c1-20(2,14-24(3)4)13-23-19(26)16-7-9-25(10-8-16)12-15-5-6-17(21)18(22)11-15;3-1(4)2(5)6/h5-6,11,16H,7-10,12-14H2,1-4H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyAPAAPZIRMFVHSE-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.07
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid

1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid (PubChem CID 163328469) has the molecular formula C22H33Cl2N3O5 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid
PubChem CID163328469
Molecular FormulaC22H33Cl2N3O5
Molecular Weight490.43 g/mol
Exact Mass489.18
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid
SMILESCN(C)CC(C)(C)CNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H31Cl2N3O.C2H2O4/c1-20(2,14-24(3)4)13-23-19(26)16-7-9-25(10-8-16)12-15-5-6-17(21)18(22)11-15;3-1(4)2(5)6/h5-6,11,16H,7-10,12-14H2,1-4H3,(H,23,26);(H,3,4)(H,5,6)
InChIKeyAPAAPZIRMFVHSE-UHFFFAOYSA-N
XLogP3.07
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 3920070
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(3-phenylpropyl)piperidine-4-carboxamide;oxalic acid
CID 23724208
N-(2-tert-butylsulfanylethyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43922756
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 51362752
N-[(4-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43920957
1-benzyl-N-(2,2-dimethylpropyl)piperidine-4-carboxamide
CID 141383860
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 46949905
N-[(2-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 53284707
1-[(3,4-dichlorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53284678
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
3-[(1-benzylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119250204

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid (CID 163328469) is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid is CN(C)CC(C)(C)CNC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid?
The InChIKey is APAAPZIRMFVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2N3O.C2H2O4/c1-20(2,14-24(3)4)13-23-19(26)16-7-9-25(10-8-16)12-15-5-6-17(21)18(22)11-15;3-1(4)2(5)6/h5-6,11,16H,7-10,12-14H2,1-4H3,(H,23,26);(H,3,4)(H,5,6).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid?
1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid has a molecular weight of 490.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide;oxalic acid is sourced from PubChem (CID 163328469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).