(Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine

C24H28N2O4 — CID 5282414

IUPAC(Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine
SMILESCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySWECWXGUJQLXJF-BTJKTKAUSA-N
MW408.50 g/mol
LogP3.86
Rot. Bonds7

About (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine

(Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine (PubChem CID 5282414) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine
PubChem CID5282414
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine
SMILESCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySWECWXGUJQLXJF-BTJKTKAUSA-N
XLogP3.86
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine with MolForge

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Related Compounds

(+-)-Dimethindene
CID 21855
Dexchlorpheniramine Maleate
CID 5281070
Chlorpheniramine Maleate
CID 5281068
(+-)-Brompheniramine maleate
CID 5281067
Pheniramine Maleate
CID 5282139
Acrivastine
CID 5284514
(+)-Brompheniramine Maleate
CID 6433334
Azatadine Maleate
CID 5281066
Chlorphenamine Maleate
CID 6433151
Oky-1581
CID 23663937
(S)-(+)-Dimethindene maleate
CID 56972160
Dimetindene, (R)-
CID 12963076

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine (CID 5282414) is (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine is CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine?
The InChIKey is SWECWXGUJQLXJF-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine?
(Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine has a molecular weight of 408.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N,N-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1H-inden-2-yl]ethanamine is sourced from PubChem (CID 5282414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).