(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride

C23H29ClN2O4 — CID 67276536

IUPAC(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21.Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;5-3(6)1-2-4(7)8;/h3-6,8-11H,7,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1+;
InChIKeyRMDBOYAHRROVMF-JITBQSAISA-N
MW432.95 g/mol
LogP4.01
Rot. Bonds6

About (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride

(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 67276536) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID67276536
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21.Cl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;5-3(6)1-2-4(7)8;/h3-6,8-11H,7,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1+;
InChIKeyRMDBOYAHRROVMF-JITBQSAISA-N
XLogP4.01
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 86624981
(E)-but-2-enedioic acid;10-[3-(dimethylamino)propyl]-5H-thieno[3,2-b][1]benzazepin-4-one
CID 6445638
(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367597
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid;hydrochloride
CID 67276273
2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
CID 20838167
(Z)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
CID 5282318
N,N-dimethyl-3-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
CID 10089109
1-amino-3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]propan-2-ol;oxalic acid;hydrate
CID 110169015
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-N,3-dimethylbenzamide
CID 44757274
11-[3-(dimethylamino)propyl]-6H-benzo[b][1]benzazepin-5-one
CID 28424

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride (CID 67276536) is (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is RMDBOYAHRROVMF-JITBQSAISA-N. The full InChI is InChI=1S/C19H24N2.C4H4O4.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;5-3(6)1-2-4(7)8;/h3-6,8-11H,7,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 67276536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).