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

C19H23NO4 — CID 6445080

IUPAC(E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine
SMILESCN1CCC(C2=Cc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N.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/h2-5,10,12H,6-9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyULSVDQQOUYBQMR-WLHGVMLRSA-N
MW329.40 g/mol
LogP2.68
Rot. Bonds3

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

(E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine (PubChem CID 6445080) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine
PubChem CID6445080
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine
SMILESCN1CCC(C2=Cc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H19N.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/h2-5,10,12H,6-9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyULSVDQQOUYBQMR-WLHGVMLRSA-N
XLogP2.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
4-Ppbp maleate
CID 11682970
AH-9700
CID 9842381
(E)-5-((3S,5R)-8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-pent-2-enoic acid
CID 44350324
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-isopropyl-, maleate
CID 6444937
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680
Oxalic acid;1-(2-phenylpropyl)piperidine
CID 23724331
Indene-3-propylamine, 2-benzyl-N,N,beta-trimethyl-, oxalate (1:1)
CID 204446
Oxalic acid--2-(1-benzyl-1H-inden-3-yl)-N,N-diethylethan-1-amine (1/1)
CID 205588
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
Phenethylamine, N-methyl-N-(2-methyl-3,3-diphenylallyl)-, maleate (1:1)
CID 6444457

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine (CID 6445080) is (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine is CN1CCC(C2=Cc3ccccc3C2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine?
The InChIKey is ULSVDQQOUYBQMR-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H19N.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/h2-5,10,12H,6-9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine?
(E)-but-2-enedioic acid;4-(1H-inden-2-yl)-1-methylpiperidine has a molecular weight of 329.40 g/mol, XLogP of 2.68, 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-(1H-inden-2-yl)-1-methylpiperidine is sourced from PubChem (CID 6445080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).