N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate

C20H35N3O5 — CID 90485246

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate
SMILESCN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H31N3.C2H2O4.H2O/c1-17(2)11-15(12-18(3,4)20-17)19-13-14-7-9-16(10-8-14)21(5)6;3-1(4)2(5)6;/h7-10,15,19-20H,11-13H2,1-6H3;(H,3,4)(H,5,6);1H2
InChIKeyCQAXJOGTBRCBDP-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.48
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate

N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate (PubChem CID 90485246) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate
PubChem CID90485246
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate
SMILESCN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1.O.O=C(O)C(=O)O
InChIInChI=1S/C18H31N3.C2H2O4.H2O/c1-17(2)11-15(12-18(3,4)20-17)19-13-14-7-9-16(10-8-14)21(5)6;3-1(4)2(5)6;/h7-10,15,19-20H,11-13H2,1-6H3;(H,3,4)(H,5,6);1H2
InChIKeyCQAXJOGTBRCBDP-UHFFFAOYSA-N
XLogP1.48
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid
CID 17052859
4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzene-1,2-diol
CID 28674803
4-[[4-(dimethylamino)phenyl]methylamino]cyclohexan-1-ol
CID 43178531
N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 584270
3-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]benzamide
CID 63277160
N-[[4-(dimethylamino)phenyl]methyl]cyclooctanamine;hydrochloride
CID 17332385
N-(furan-3-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine
CID 63204890
benzyl N-[3-[[4-(dimethylamino)phenyl]methylamino]cyclobutyl]carbamate
CID 103392905
N-[(4-methoxyphenyl)methyl]-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 2215150
N-[(3-bromophenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 28674695
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 60687154
trans-(1R,2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 25344132

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate (CID 90485246) is N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate is CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1.O.O=C(O)C(=O)O.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate?
The InChIKey is CQAXJOGTBRCBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3.C2H2O4.H2O/c1-17(2)11-15(12-18(3,4)20-17)19-13-14-7-9-16(10-8-14)21(5)6;3-1(4)2(5)6;/h7-10,15,19-20H,11-13H2,1-6H3;(H,3,4)(H,5,6);1H2.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate?
N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate has a molecular weight of 397.52 g/mol, XLogP of 1.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine;oxalic acid;hydrate is sourced from PubChem (CID 90485246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).