ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate

C22H26BrClN2O2 — CID 142155307

IUPACethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
SMILESC=CNC1C(=C)C(Br)=Cc2cc(Cl)ccc2C1C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H26BrClN2O2/c1-4-25-21-14(3)19(23)13-16-12-17(24)6-7-18(16)20(21)15-8-10-26(11-9-15)22(27)28-5-2/h4,6-7,12-13,15,20-21,25H,1,3,5,8-11H2,2H3
InChIKeyRXPLLKSQNALTGW-UHFFFAOYSA-N
MW465.82 g/mol
LogP5.70
Rot. Bonds4

About ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate

ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate (PubChem CID 142155307) has the molecular formula C22H26BrClN2O2 and a molecular weight of 465.82 g/mol. Its IUPAC name is ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
PubChem CID142155307
Molecular FormulaC22H26BrClN2O2
Molecular Weight465.82 g/mol
Exact Mass464.09
IUPAC Nameethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
SMILESC=CNC1C(=C)C(Br)=Cc2cc(Cl)ccc2C1C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H26BrClN2O2/c1-4-25-21-14(3)19(23)13-16-12-17(24)6-7-18(16)20(21)15-8-10-26(11-9-15)22(27)28-5-2/h4,6-7,12-13,15,20-21,25H,1,3,5,8-11H2,2H3
InChIKeyRXPLLKSQNALTGW-UHFFFAOYSA-N
XLogP5.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.82
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-chloro-6-(2-hydroxyethyl)-8-methyl-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate
CID 142119202
ethyl 4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-2-yl)piperidine-1-carboxylate
CID 142144095
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
CID 168651983
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-(5-chloro-1H-indol-2-yl)piperidine-1-carboxylate
CID 84582484
ethyl 4-[[2-(3,5-dichloroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531047
ethyl 4-[[(2,4-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 24789441
ethyl 4-(2,4-dihydroxyphenyl)piperidine-1-carboxylate
CID 46214205

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate (CID 142155307) is ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate is C=CNC1C(=C)C(Br)=Cc2cc(Cl)ccc2C1C1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
The InChIKey is RXPLLKSQNALTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O2/c1-4-25-21-14(3)19(23)13-16-12-17(24)6-7-18(16)20(21)15-8-10-26(11-9-15)22(27)28-5-2/h4,6-7,12-13,15,20-21,25H,1,3,5,8-11H2,2H3.
What are the key properties of ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate?
ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate has a molecular weight of 465.82 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-bromo-3-chloro-8-(ethenylamino)-7-methylidene-8,9-dihydrobenzo[7]annulen-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142155307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).