2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid

C21H31N3O4 — CID 122120629

IUPAC2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C(=O)O
InChIInChI=1S/C21H31N3O4/c1-16(21(27)28)24(13-10-22-17(2)25)15-20(26)23-11-8-19(9-12-23)14-18-6-4-3-5-7-18/h3-7,16,19H,8-15H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyXUYQINZHAUZLOT-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.38
Rot. Bonds9

About 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 122120629) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID122120629
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C(=O)O
InChIInChI=1S/C21H31N3O4/c1-16(21(27)28)24(13-10-22-17(2)25)15-20(26)23-11-8-19(9-12-23)14-18-6-4-3-5-7-18/h3-7,16,19H,8-15H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyXUYQINZHAUZLOT-UHFFFAOYSA-N
XLogP1.38
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-acetamidoethyl-(4-benzylpiperidine-1-carbonyl)amino]propanoic acid
CID 120602765
1-(4-benzylpiperidin-1-yl)-2-(N-methylanilino)ethanone
CID 23294466
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-cyclohexylacetamide
CID 113116586
(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099788
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)acetamide
CID 113118967
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(methylamino)acetamide;hydrochloride
CID 119778235
N-benzyl-2-(4-benzylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503370
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid (CID 122120629) is 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid is CC(=O)NCCN(CC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is XUYQINZHAUZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16(21(27)28)24(13-10-22-17(2)25)15-20(26)23-11-8-19(9-12-23)14-18-6-4-3-5-7-18/h3-7,16,19H,8-15H2,1-2H3,(H,22,25)(H,27,28).
What are the key properties of 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 389.50 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).