(E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine

C19H25NO4 — CID 6445077

IUPAC(E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine
SMILESCN1CCC(C2Cc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21N.C4H4O4/c1-16-8-6-12(7-9-16)15-10-13-4-2-3-5-14(13)11-15;5-3(6)1-2-4(7)8/h2-5,12,15H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPDMFRGZUOYKVBJ-WLHGVMLRSA-N
MW331.41 g/mol
LogP2.45
Rot. Bonds3

About (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine

(E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine (PubChem CID 6445077) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine
PubChem CID6445077
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine
SMILESCN1CCC(C2Cc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21N.C4H4O4/c1-16-8-6-12(7-9-16)15-10-13-4-2-3-5-14(13)11-15;5-3(6)1-2-4(7)8/h2-5,12,15H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPDMFRGZUOYKVBJ-WLHGVMLRSA-N
XLogP2.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine 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;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine (CID 6445077) is (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine is CN1CCC(C2Cc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine?
The InChIKey is PDMFRGZUOYKVBJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H21N.C4H4O4/c1-16-8-6-12(7-9-16)15-10-13-4-2-3-5-14(13)11-15;5-3(6)1-2-4(7)8/h2-5,12,15H,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine?
(E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine has a molecular weight of 331.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(2,3-dihydro-1H-inden-2-yl)-1-methylpiperidine is sourced from PubChem (CID 6445077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).