(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide

C21H24ClN3O — CID 155367522

IUPAC(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide
SMILESNC(=O)/C=C/CNCCCN1C2=CC(Cl)=CCC2=CCc2ccccc21
InChIInChI=1S/C21H24ClN3O/c22-18-11-10-17-9-8-16-5-1-2-6-19(16)25(20(17)15-18)14-4-13-24-12-3-7-21(23)26/h1-3,5-7,9,11,15,24H,4,8,10,12-14H2,(H2,23,26)/b7-3+
InChIKeyIMPQHMIIKRHQGE-XVNBXDOJSA-N
MW369.90 g/mol
LogP3.41
Rot. Bonds7

About (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide

(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide (PubChem CID 155367522) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide
PubChem CID155367522
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide
SMILESNC(=O)/C=C/CNCCCN1C2=CC(Cl)=CCC2=CCc2ccccc21
InChIInChI=1S/C21H24ClN3O/c22-18-11-10-17-9-8-16-5-1-2-6-19(16)25(20(17)15-18)14-4-13-24-12-3-7-21(23)26/h1-3,5-7,9,11,15,24H,4,8,10,12-14H2,(H2,23,26)/b7-3+
InChIKeyIMPQHMIIKRHQGE-XVNBXDOJSA-N
XLogP3.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide with MolForge

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Related Compounds

(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367599
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
(Z)-but-2-enedioic acid;(E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoic acid
CID 174189980
ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate
CID 167649679
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
(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
(E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid
CID 155367461
ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
CID 155733718
(E)-4-[[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-oxopropyl]amino]but-2-enoic acid
CID 155367418
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-[3-(8-chloro-1-methyl-4,5-dihydropyrazolo[5,4-b][1]benzazepin-10-yl)propylamino]but-2-enoate
CID 166010102
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide?
The IUPAC name of (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide (CID 155367522) is (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide.
What is the SMILES notation for (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide?
The canonical SMILES for (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide is NC(=O)/C=C/CNCCCN1C2=CC(Cl)=CCC2=CCc2ccccc21.
What is the InChIKey of (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide?
The InChIKey is IMPQHMIIKRHQGE-XVNBXDOJSA-N. The full InChI is InChI=1S/C21H24ClN3O/c22-18-11-10-17-9-8-16-5-1-2-6-19(16)25(20(17)15-18)14-4-13-24-12-3-7-21(23)26/h1-3,5-7,9,11,15,24H,4,8,10,12-14H2,(H2,23,26)/b7-3+.
What are the key properties of (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide?
(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide has a molecular weight of 369.90 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enamide is sourced from PubChem (CID 155367522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).