ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride

C18H26Cl2N2O3 — CID 23724390

IUPACethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2cccc(Cl)c2C)C1.Cl
InChIInChI=1S/C18H25ClN2O3.ClH/c1-3-24-18(23)14-6-5-10-21(12-14)11-9-17(22)20-16-8-4-7-15(19)13(16)2;/h4,7-8,14H,3,5-6,9-12H2,1-2H3,(H,20,22);1H
InChIKeyOONCMBPMOZCJKW-UHFFFAOYSA-N
MW389.32 g/mol
LogP3.67
Rot. Bonds6

About ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride

ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 23724390) has the molecular formula C18H26Cl2N2O3 and a molecular weight of 389.32 g/mol. Its IUPAC name is ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
PubChem CID23724390
Molecular FormulaC18H26Cl2N2O3
Molecular Weight389.32 g/mol
Exact Mass388.13
IUPAC Nameethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(CCC(=O)Nc2cccc(Cl)c2C)C1.Cl
InChIInChI=1S/C18H25ClN2O3.ClH/c1-3-24-18(23)14-6-5-10-21(12-14)11-9-17(22)20-16-8-4-7-15(19)13(16)2;/h4,7-8,14H,3,5-6,9-12H2,1-2H3,(H,20,22);1H
InChIKeyOONCMBPMOZCJKW-UHFFFAOYSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-morpholin-4-ylpropanamide
CID 882910
1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
Ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
CID 2902741
Ethyl 1-(3-((3-chlorophenyl)amino)-3-oxopropyl)piperidine-4-carboxylate
CID 740068
Ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
1-[2-(2-Chloro-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 2901311
Ethyl 1-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-3-piperidinecarboxylate hydrochloride
CID 2902546
Ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 2946210
Ethyl 1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 2972598
1-(2-p-Tolylcarbamoyl-ethyl)-piperidine-3-carboxylic acid ethyl ester
CID 9549393
4-[2-(3-Chloro-2-methyl-phenylcarbamoyl)-ethyl]-piperazine-1-carboxylic acid ethyl ester
CID 23724391
1-[2-(3-Chloro-2-methyl-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 652010

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride (CID 23724390) is ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(CCC(=O)Nc2cccc(Cl)c2C)C1.Cl.
What is the InChIKey of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is OONCMBPMOZCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3.ClH/c1-3-24-18(23)14-6-5-10-21(12-14)11-9-17(22)20-16-8-4-7-15(19)13(16)2;/h4,7-8,14H,3,5-6,9-12H2,1-2H3,(H,20,22);1H.
What are the key properties of ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride?
ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 389.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 23724390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).