1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid

C19H22N2O6 — CID 168540267

IUPAC1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1
InChIInChI=1S/C19H22N2O6/c1-19(2)26-17(24)15(18(25)27-19)11-20-13-3-5-14(6-4-13)21-9-7-12(8-10-21)16(22)23/h3-6,11-12,20H,7-10H2,1-2H3,(H,22,23)
InChIKeyUGIMZQUOXFDWTJ-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.12
Rot. Bonds4

About 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid

1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid (PubChem CID 168540267) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
PubChem CID168540267
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1
InChIInChI=1S/C19H22N2O6/c1-19(2)26-17(24)15(18(25)27-19)11-20-13-3-5-14(6-4-13)21-9-7-12(8-10-21)16(22)23/h3-6,11-12,20H,7-10H2,1-2H3,(H,22,23)
InChIKeyUGIMZQUOXFDWTJ-UHFFFAOYSA-N
XLogP2.12
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539038
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
CID 168541017
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
1-[4-[(phenylhydrazinylidene)methyl]phenyl]piperidine-4-carboxylic acid
CID 169383937
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 168541042

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid (CID 168540267) is 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid is CC1(C)OC(=O)C(=CNc2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1.
What is the InChIKey of 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is UGIMZQUOXFDWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-19(2)26-17(24)15(18(25)27-19)11-20-13-3-5-14(6-4-13)21-9-7-12(8-10-21)16(22)23/h3-6,11-12,20H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid?
1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168540267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).