(E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine

C23H28N2O4 — CID 6433362

IUPAC(E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine
SMILESCNCCCC1c2ccccc2CN(C)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-20-13-7-11-17-16-9-4-3-8-15(16)14-21(2)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17,20H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDZSACGCXMKKHKB-WLHGVMLRSA-N
MW396.49 g/mol
LogP3.48
Rot. Bonds6

About (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine

(E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine (PubChem CID 6433362) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine
PubChem CID6433362
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine
SMILESCNCCCC1c2ccccc2CN(C)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-20-13-7-11-17-16-9-4-3-8-15(16)14-21(2)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17,20H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDZSACGCXMKKHKB-WLHGVMLRSA-N
XLogP3.48
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine (CID 6433362) is (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine is CNCCCC1c2ccccc2CN(C)c2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine?
The InChIKey is DZSACGCXMKKHKB-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H24N2.C4H4O4/c1-20-13-7-11-17-16-9-4-3-8-15(16)14-21(2)19-12-6-5-10-18(17)19;5-3(6)1-2-4(7)8/h3-6,8-10,12,17,20H,7,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine?
(E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine has a molecular weight of 396.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-methyl-3-(5-methyl-6,11-dihydrobenzo[c][1]benzazepin-11-yl)propan-1-amine is sourced from PubChem (CID 6433362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).