ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C20H28F3N3O6 — CID 25010852

IUPACethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2ccccc2OC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-3-25-18(23)21-12-8-14(9-13-21)19-10-11-20-17(22)15-6-4-5-7-16(15)24-2;3-2(4,5)1(6)7/h4-7,14,19H,3,8-13H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyQEDFBJUFPUDFCR-UHFFFAOYSA-N
MW463.45 g/mol
LogP2.27
Rot. Bonds7

About ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25010852) has the molecular formula C20H28F3N3O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25010852
Molecular FormulaC20H28F3N3O6
Molecular Weight463.45 g/mol
Exact Mass463.19
IUPAC Nameethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCC(NCCNC(=O)c2ccccc2OC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O4.C2HF3O2/c1-3-25-18(23)21-12-8-14(9-13-21)19-10-11-20-17(22)15-6-4-5-7-16(15)24-2;3-2(4,5)1(6)7/h4-7,14,19H,3,8-13H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyQEDFBJUFPUDFCR-UHFFFAOYSA-N
XLogP2.27
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopropylamino)ethyl]-2-methoxybenzamide
CID 62665285
N-[2-(cycloheptylamino)ethyl]-2-methoxybenzamide
CID 81487134
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
ethyl 4-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109025237
N-[2-[(1-benzylpiperidin-4-yl)amino]ethyl]-2-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010779
N-[2-(cycloheptylamino)ethyl]-2-ethoxybenzamide;hydrochloride
CID 119620937
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010817
ethyl 4-[[3-(2-methoxycarbonylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109028976
ethyl 4-(2-acetamidoethylamino)piperidine-1-carboxylate
CID 43226799
ethyl 4-[(4-methoxythiophene-3-carbonyl)amino]piperidine-1-carboxylate
CID 23995478
2-methoxy-N-[4-(propylamino)cyclohexyl]benzamide
CID 43653454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 25010852) is ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2OC)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QEDFBJUFPUDFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4.C2HF3O2/c1-3-25-18(23)21-12-8-14(9-13-21)19-10-11-20-17(22)15-6-4-5-7-16(15)24-2;3-2(4,5)1(6)7/h4-7,14,19H,3,8-13H2,1-2H3,(H,20,22);(H,6,7).
What are the key properties of ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 463.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25010852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).