2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid

C22H25BrN2O3 — CID 112707407

IUPAC2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC(=O)N(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H25BrN2O3/c23-19-6-8-20(9-7-19)25(15-18-4-2-1-3-5-18)21(26)16-24-12-10-17(11-13-24)14-22(27)28/h1-9,17H,10-16H2,(H,27,28)
InChIKeyPDNCWPHYJPLMPU-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.17
Rot. Bonds7

About 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid

2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid (PubChem CID 112707407) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
PubChem CID112707407
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CC(=O)N(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H25BrN2O3/c23-19-6-8-20(9-7-19)25(15-18-4-2-1-3-5-18)21(26)16-24-12-10-17(11-13-24)14-22(27)28/h1-9,17H,10-16H2,(H,27,28)
InChIKeyPDNCWPHYJPLMPU-UHFFFAOYSA-N
XLogP4.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(N-benzylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 24565100
N-benzyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-phenylacetamide
CID 111123187
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
N-benzyl-2-(1-methylpiperidin-4-yl)-N-phenylacetamide
CID 110754688
N-benzyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-phenylacetamide
CID 52659816
N-benzyl-2-(4-bromophenyl)-N-phenylacetamide
CID 18281131
N-benzyl-N-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 57062888
2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611369
N-benzyl-2-(4-bromophenyl)sulfanyl-N-phenylacetamide
CID 39075033
N-benzyl-2-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 24596417
N-benzyl-3-(4-methylpiperidin-1-yl)-N-phenylpropanamide
CID 109014601
4-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680479

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid (CID 112707407) is 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(CC(=O)N(Cc2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid?
The InChIKey is PDNCWPHYJPLMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c23-19-6-8-20(9-7-19)25(15-18-4-2-1-3-5-18)21(26)16-24-12-10-17(11-13-24)14-22(27)28/h1-9,17H,10-16H2,(H,27,28).
What are the key properties of 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid?
2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid has a molecular weight of 445.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(N-benzyl-4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 112707407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).