(E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine

C18H26ClN3O4 — CID 159577215

IUPAC(E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine
SMILESCC1(C)CC(Nc2ccc(Cl)cn2)CC(C)(C)N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H22ClN3.C4H4O4/c1-13(2)7-11(8-14(3,4)18-13)17-12-6-5-10(15)9-16-12;5-3(6)1-2-4(7)8/h5-6,9,11,18H,7-8H2,1-4H3,(H,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMIOFFVHDOMPGMJ-WLHGVMLRSA-N
MW383.88 g/mol
LogP3.17
Rot. Bonds4

About (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine

(E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine (PubChem CID 159577215) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine
PubChem CID159577215
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Name(E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine
SMILESCC1(C)CC(Nc2ccc(Cl)cn2)CC(C)(C)N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H22ClN3.C4H4O4/c1-13(2)7-11(8-14(3,4)18-13)17-12-6-5-10(15)9-16-12;5-3(6)1-2-4(7)8/h5-6,9,11,18H,7-8H2,1-4H3,(H,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMIOFFVHDOMPGMJ-WLHGVMLRSA-N
XLogP3.17
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine (CID 159577215) is (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine is CC1(C)CC(Nc2ccc(Cl)cn2)CC(C)(C)N1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine?
The InChIKey is MIOFFVHDOMPGMJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H22ClN3.C4H4O4/c1-13(2)7-11(8-14(3,4)18-13)17-12-6-5-10(15)9-16-12;5-3(6)1-2-4(7)8/h5-6,9,11,18H,7-8H2,1-4H3,(H,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine?
(E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine has a molecular weight of 383.88 g/mol, XLogP of 3.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridin-2-amine is sourced from PubChem (CID 159577215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).