ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate

C25H31ClN2O2 — CID 155383113

IUPACethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C25H31ClN2O2/c1-2-30-25(29)11-8-17-27-16-6-3-7-18-28-23-10-5-4-9-20(23)12-13-21-14-15-22(26)19-24(21)28/h4-5,8-11,14-15,19,27H,2-3,6-7,12-13,16-18H2,1H3/b11-8+
InChIKeySUHHOHBXVWLYCC-DHZHZOJOSA-N
MW426.99 g/mol
LogP5.46
Rot. Bonds10

About ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate

ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate (PubChem CID 155383113) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
PubChem CID155383113
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Nameethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C25H31ClN2O2/c1-2-30-25(29)11-8-17-27-16-6-3-7-18-28-23-10-5-4-9-20(23)12-13-21-14-15-22(26)19-24(21)28/h4-5,8-11,14-15,19,27H,2-3,6-7,12-13,16-18H2,1H3/b11-8+
InChIKeySUHHOHBXVWLYCC-DHZHZOJOSA-N
XLogP5.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.46
H-Bond Donors ≤ 51
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 ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate (CID 155383113) is ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?
The InChIKey is SUHHOHBXVWLYCC-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-2-30-25(29)11-8-17-27-16-6-3-7-18-28-23-10-5-4-9-20(23)12-13-21-14-15-22(26)19-24(21)28/h4-5,8-11,14-15,19,27H,2-3,6-7,12-13,16-18H2,1H3/b11-8+.
What are the key properties of ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate?
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate has a molecular weight of 426.99 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate is sourced from PubChem (CID 155383113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).