ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate

C28H37ClN2O4 — CID 155733727

IUPACethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2CCc2c(COCCOC)cccc21
InChIInChI=1S/C28H37ClN2O4/c1-3-35-28(32)10-7-16-30-15-4-5-17-31-26-9-6-8-23(21-34-19-18-33-2)25(26)14-12-22-11-13-24(29)20-27(22)31/h6-11,13,20,30H,3-5,12,14-19,21H2,1-2H3/b10-7+
InChIKeyNSBFGJMTSZUHBC-JXMROGBWSA-N
MW501.07 g/mol
LogP5.23
Rot. Bonds14

About ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate

ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate (PubChem CID 155733727) has the molecular formula C28H37ClN2O4 and a molecular weight of 501.07 g/mol. Its IUPAC name is ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
PubChem CID155733727
Molecular FormulaC28H37ClN2O4
Molecular Weight501.07 g/mol
Exact Mass500.24
IUPAC Nameethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2CCc2c(COCCOC)cccc21
InChIInChI=1S/C28H37ClN2O4/c1-3-35-28(32)10-7-16-30-15-4-5-17-31-26-9-6-8-23(21-34-19-18-33-2)25(26)14-12-22-11-13-24(29)20-27(22)31/h6-11,13,20,30H,3-5,12,14-19,21H2,1-2H3/b10-7+
InChIKeyNSBFGJMTSZUHBC-JXMROGBWSA-N
XLogP5.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
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
ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
CID 166010153
ethyl (E)-4-[4-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)butylamino]but-2-enoate
CID 155383172
ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate
CID 167636124
ethyl (E)-4-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate
CID 166010102
ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate
CID 167649679
(Z)-but-2-enedioic acid;ethyl (E)-4-[[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxobutyl]amino]but-2-enoate
CID 175812182
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
CID 155733718
(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide
CID 155367486
methyl (E)-4-[4-(9-chloro-3-prop-2-ynoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
CID 166010066

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate (CID 155733727) is ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2CCc2c(COCCOC)cccc21.
What is the InChIKey of ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
The InChIKey is NSBFGJMTSZUHBC-JXMROGBWSA-N. The full InChI is InChI=1S/C28H37ClN2O4/c1-3-35-28(32)10-7-16-30-15-4-5-17-31-26-9-6-8-23(21-34-19-18-33-2)25(26)14-12-22-11-13-24(29)20-27(22)31/h6-11,13,20,30H,3-5,12,14-19,21H2,1-2H3/b10-7+.
What are the key properties of ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate?
ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate has a molecular weight of 501.07 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-[2-chloro-7-(2-methoxyethoxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoate is sourced from PubChem (CID 155733727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).