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

C18H25BrClN2O3- — CID 53351778

IUPACethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
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/p-1
InChIKeyXVWOIYNMJPXWHU-UHFFFAOYSA-M
MW432.77 g/mol
LogP0.37
Rot. Bonds6

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

ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride (PubChem CID 53351778) has the molecular formula C18H25BrClN2O3- and a molecular weight of 432.77 g/mol. Its IUPAC name is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
PubChem CID53351778
Molecular FormulaC18H25BrClN2O3-
Molecular Weight432.77 g/mol
Exact Mass431.07
IUPAC Nameethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride
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/p-1
InChIKeyXVWOIYNMJPXWHU-UHFFFAOYSA-M
XLogP0.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.77
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902209
ethyl (3S)-1-[3-(3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 739964
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 1-[3-oxo-3-(4-sulfamoylanilino)propyl]piperidine-3-carboxylate
CID 24588712
ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154487
ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;oxalic acid
CID 171154477
ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 773010
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide;hydrochloride
CID 23724258
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride?
The IUPAC name of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride (CID 53351778) is ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride.
What is the SMILES notation for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride?
The canonical SMILES for ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride 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 chloride?
The InChIKey is XVWOIYNMJPXWHU-UHFFFAOYSA-M. 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/p-1.
What are the key properties of ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride?
ethyl 1-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperidine-3-carboxylate chloride has a molecular weight of 432.77 g/mol, XLogP of 0.37, 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 chloride is sourced from PubChem (CID 53351778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).