ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate

C31H34N2O5 — CID 46046771

IUPACethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)COc3ccccc3)cc2)C1
InChIInChI=1S/C31H34N2O5/c1-2-37-31(36)26-12-9-19-32(22-26)29(34)20-24-15-17-27(18-16-24)33(21-25-10-5-3-6-11-25)30(35)23-38-28-13-7-4-8-14-28/h3-8,10-11,13-18,26H,2,9,12,19-23H2,1H3
InChIKeyKTSJBVVAVACJHD-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.64
Rot. Bonds10

About ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate (PubChem CID 46046771) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
PubChem CID46046771
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Nameethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)COc3ccccc3)cc2)C1
InChIInChI=1S/C31H34N2O5/c1-2-37-31(36)26-12-9-19-32(22-26)29(34)20-24-15-17-27(18-16-24)33(21-25-10-5-3-6-11-25)30(35)23-38-28-13-7-4-8-14-28/h3-8,10-11,13-18,26H,2,9,12,19-23H2,1H3
InChIKeyKTSJBVVAVACJHD-UHFFFAOYSA-N
XLogP4.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[4-[benzyl-(2-methoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 42852925
ethyl (3S)-1-[2-[4-[benzyl(propanoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329378
ethyl (3S)-1-[2-[4-[benzyl(cyclopentanecarbonyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329381
ethyl (3S)-1-[2-[4-[benzyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93291351
ethyl 1-[2-[4-[(2-methoxyacetyl)-[(3-methylphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46046884
ethyl 1-[2-[3-[(2-methoxyacetyl)-[(4-methylphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 46057071
ethyl (3S)-1-[2-[4-[furan-2-carbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93329466
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-[2-(4-benzoylphenoxy)acetyl]piperidine-3-carboxylate
CID 25163543
ethyl 1-[2-[3-[(4-fluorophenyl)methyl-(3-methoxybenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 42859539
ethyl (3R)-1-[2-[4-[(2-methoxyphenyl)methyl-(4-methylbenzoyl)amino]phenyl]acetyl]piperidine-3-carboxylate
CID 93291348
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate (CID 46046771) is ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)COc3ccccc3)cc2)C1.
What is the InChIKey of ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
The InChIKey is KTSJBVVAVACJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-2-37-31(36)26-12-9-19-32(22-26)29(34)20-24-15-17-27(18-16-24)33(21-25-10-5-3-6-11-25)30(35)23-38-28-13-7-4-8-14-28/h3-8,10-11,13-18,26H,2,9,12,19-23H2,1H3.
What are the key properties of ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-[benzyl-(2-phenoxyacetyl)amino]phenyl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 46046771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).