ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid

C29H38F3N3O5 — CID 162114410

IUPACethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CNC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H37N3O3.C2HF3O2/c1-2-33-26(31)21-28-27(32)30(22-25-12-7-4-8-13-25)17-9-16-29-18-14-24(15-19-29)20-23-10-5-3-6-11-23;3-2(4,5)1(6)7/h3-8,10-13,24H,2,9,14-22H2,1H3,(H,28,32);(H,6,7)
InChIKeyZGOOAGVAPGRFRJ-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.74
Rot. Bonds11

About ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 162114410) has the molecular formula C29H38F3N3O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID162114410
Molecular FormulaC29H38F3N3O5
Molecular Weight565.63 g/mol
Exact Mass565.28
IUPAC Nameethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CNC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H37N3O3.C2HF3O2/c1-2-33-26(31)21-28-27(32)30(22-25-12-7-4-8-13-25)17-9-16-29-18-14-24(15-19-29)20-23-10-5-3-6-11-23;3-2(4,5)1(6)7/h3-8,10-13,24H,2,9,14-22H2,1H3,(H,28,32);(H,6,7)
InChIKeyZGOOAGVAPGRFRJ-UHFFFAOYSA-N
XLogP4.74
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
ethyl 2-[[(4-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]acetate
CID 42701674
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676556
(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
CID 23519800
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538520
tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 157155976
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
CID 58001298
N-benzyl-2-(4-benzylpiperidin-1-yl)-N-ethylacetamide
CID 108998987
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea
CID 22676717
3-[4-(4-benzylpiperidin-1-yl)butylcarbamoyl-methylamino]propanoic acid
CID 122001518

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 162114410) is ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CNC(=O)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is ZGOOAGVAPGRFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3.C2HF3O2/c1-2-33-26(31)21-28-27(32)30(22-25-12-7-4-8-13-25)17-9-16-29-18-14-24(15-19-29)20-23-10-5-3-6-11-23;3-2(4,5)1(6)7/h3-8,10-13,24H,2,9,14-22H2,1H3,(H,28,32);(H,6,7).
What are the key properties of ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 565.63 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162114410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).