ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride

C18H26BrClN2O3 — CID 2902208

IUPACethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15;/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22);1H
InChIKeyXVWOIYNMJPXWHU-UHFFFAOYSA-N
MW433.77 g/mol
LogP3.78
Rot. Bonds6

About ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride

ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 2902208) has the molecular formula C18H26BrClN2O3 and a molecular weight of 433.77 g/mol. Its IUPAC name is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
PubChem CID2902208
Molecular FormulaC18H26BrClN2O3
Molecular Weight433.77 g/mol
Exact Mass432.08
IUPAC Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15;/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22);1H
InChIKeyXVWOIYNMJPXWHU-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
CID 2902741
Ethyl 1-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-3-piperidinecarboxylate hydrochloride
CID 2902546
1-(2-p-Tolylcarbamoyl-ethyl)-piperidine-3-carboxylic acid ethyl ester
CID 9549393
N-(4-Bromo-3-methyl-phenyl)-3-(4-methyl-piperidin-1-yl)-propionamide
CID 23724258
N-(4-Bromo-3-methyl-phenyl)-3-(4-methyl-piperazin-1-yl)-propionamide
CID 24747079
1-[2-(4-Bromo-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 1149589
Ethyl 1-{3-[(3,5-dimethylphenyl)amino]-3-oxopropyl}piperidine-3-carboxylate
CID 2902504
Cambridge id 6553893
CID 1149599
Ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]-4-piperidinecarboxylate
CID 1149617
N-(4-bromo-3-methylphenyl)-3-(1-piperidinyl)propanamide
CID 739905
Ethyl 1-[3-oxo-3-(3-toluidino)propyl]-3-piperidinecarboxylate
CID 2900275
N-(4-Bromo-3-methyl-phenyl)-3-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-propionamide
CID 2900437

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride (CID 2902208) is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1.Cl.
What is the InChIKey of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is XVWOIYNMJPXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3.ClH/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15;/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22);1H.
What are the key properties of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 433.77 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 2902208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).