(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride

C22H26Cl2N2O2 — CID 155367597

IUPAC(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=O)O)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-24(13-4-8-22(26)27)14-5-15-25-20-7-3-2-6-17(20)9-10-18-11-12-19(23)16-21(18)25;/h2-4,6-8,11-12,16H,5,9-10,13-15H2,1H3,(H,26,27);1H/b8-4+;
InChIKeyNVZBKJWSBTWIDQ-ZFXMFRGYSA-N
MW421.37 g/mol
LogP4.96
Rot. Bonds7

About (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride

(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride (PubChem CID 155367597) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
PubChem CID155367597
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=O)O)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-24(13-4-8-22(26)27)14-5-15-25-20-7-3-2-6-17(20)9-10-18-11-12-19(23)16-21(18)25;/h2-4,6-8,11-12,16H,5,9-10,13-15H2,1H3,(H,26,27);1H/b8-4+;
InChIKeyNVZBKJWSBTWIDQ-ZFXMFRGYSA-N
XLogP4.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]-N-methyl-N-prop-2-ynoxybut-2-enamide
CID 155367847
acetic acid;(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylamino]but-2-enoic acid
CID 167648273
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
(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
(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
CID 155367599
3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 129318631
lithium (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoate
CID 166010120
(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
ethyl (E)-4-[5-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)pentylamino]but-2-enoate
CID 155383113
2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl-methylamino]but-2-enoate
CID 155383051
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 102077746
(E)-4-[4-[9-chloro-3-(hydroxymethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]butylamino]but-2-enoic acid
CID 155367461

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride (CID 155367597) is (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride is CN(C/C=C/C(=O)O)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl.
What is the InChIKey of (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
The InChIKey is NVZBKJWSBTWIDQ-ZFXMFRGYSA-N. The full InChI is InChI=1S/C22H25ClN2O2.ClH/c1-24(13-4-8-22(26)27)14-5-15-25-20-7-3-2-6-17(20)9-10-18-11-12-19(23)16-21(18)25;/h2-4,6-8,11-12,16H,5,9-10,13-15H2,1H3,(H,26,27);1H/b8-4+;.
What are the key properties of (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
(E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride has a molecular weight of 421.37 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 155367597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).