ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate

C29H39ClN2O5 — CID 155383171

IUPACethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCN1c2ccc(OCCOCCOC)cc2CCc2ccc(Cl)cc21
InChIInChI=1S/C29H39ClN2O5/c1-3-36-29(33)7-6-15-31-14-4-5-16-32-27-13-12-26(37-20-19-35-18-17-34-2)21-24(27)9-8-23-10-11-25(30)22-28(23)32/h6-7,10-13,21-22,31H,3-5,8-9,14-20H2,1-2H3/b7-6+
InChIKeySBNMHZPCDCLOIS-VOTSOKGWSA-N
MW531.09 g/mol
LogP5.11
Rot. Bonds16

About ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate

ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate (PubChem CID 155383171) has the molecular formula C29H39ClN2O5 and a molecular weight of 531.09 g/mol. Its IUPAC name is ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
PubChem CID155383171
Molecular FormulaC29H39ClN2O5
Molecular Weight531.09 g/mol
Exact Mass530.25
IUPAC Nameethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCN1c2ccc(OCCOCCOC)cc2CCc2ccc(Cl)cc21
InChIInChI=1S/C29H39ClN2O5/c1-3-36-29(33)7-6-15-31-14-4-5-16-32-27-13-12-26(37-20-19-35-18-17-34-2)21-24(27)9-8-23-10-11-25(30)22-28(23)32/h6-7,10-13,21-22,31H,3-5,8-9,14-20H2,1-2H3/b7-6+
InChIKeySBNMHZPCDCLOIS-VOTSOKGWSA-N
XLogP5.11
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.09
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate 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 ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate (CID 155383171) is ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCN1c2ccc(OCCOCCOC)cc2CCc2ccc(Cl)cc21.
What is the InChIKey of ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
The InChIKey is SBNMHZPCDCLOIS-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H39ClN2O5/c1-3-36-29(33)7-6-15-31-14-4-5-16-32-27-13-12-26(37-20-19-35-18-17-34-2)21-24(27)9-8-23-10-11-25(30)22-28(23)32/h6-7,10-13,21-22,31H,3-5,8-9,14-20H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate has a molecular weight of 531.09 g/mol, XLogP of 5.11, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-[9-chloro-3-[2-(2-methoxyethoxy)ethoxy]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate is sourced from PubChem (CID 155383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).