1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride

C16H22BrClN2O3 — CID 119907579

IUPAC1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(NC(=O)CN1CCC(C(=O)O)CC1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-11(12-2-4-14(17)5-3-12)18-15(20)10-19-8-6-13(7-9-19)16(21)22;/h2-5,11,13H,6-10H2,1H3,(H,18,20)(H,21,22);1H
InChIKeyPLGUHNHRNATNSD-UHFFFAOYSA-N
MW405.72 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride

1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907579) has the molecular formula C16H22BrClN2O3 and a molecular weight of 405.72 g/mol. Its IUPAC name is 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907579
Molecular FormulaC16H22BrClN2O3
Molecular Weight405.72 g/mol
Exact Mass404.05
IUPAC Name1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(NC(=O)CN1CCC(C(=O)O)CC1)c1ccc(Br)cc1.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-11(12-2-4-14(17)5-3-12)18-15(20)10-19-8-6-13(7-9-19)16(21)22;/h2-5,11,13H,6-10H2,1H3,(H,18,20)(H,21,22);1H
InChIKeyPLGUHNHRNATNSD-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
1-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122011951
2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9305169
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8528890
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704016
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
2-[3-(1-aminoethyl)piperidin-1-yl]-N-[1-(4-bromophenyl)ethyl]acetamide;hydrochloride
CID 119925580
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
1-[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557005
1-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenylpiperidine-4-carboxamide
CID 18089114
2-(4-aminopiperidin-1-yl)-N-(1-phenylethyl)acetamide
CID 43556855

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride (CID 119907579) is 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride is CC(NC(=O)CN1CCC(C(=O)O)CC1)c1ccc(Br)cc1.Cl.
What is the InChIKey of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is PLGUHNHRNATNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3.ClH/c1-11(12-2-4-14(17)5-3-12)18-15(20)10-19-8-6-13(7-9-19)16(21)22;/h2-5,11,13H,6-10H2,1H3,(H,18,20)(H,21,22);1H.
What are the key properties of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride?
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 405.72 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).