ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate

C26H33N3O4 — CID 163064560

IUPACethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccccc3)[C@H](CC)C2)c1
InChIInChI=1S/C26H33N3O4/c1-3-20-18-29(26(32)28-23-12-8-11-22(15-23)25(31)33-4-2)14-13-21(20)16-24(30)27-17-19-9-6-5-7-10-19/h5-12,15,20-21H,3-4,13-14,16-18H2,1-2H3,(H,27,30)(H,28,32)/t20-,21+/m1/s1
InChIKeyKZRIQYGIBGTKJN-RTWAWAEBSA-N
MW451.57 g/mol
LogP4.45
Rot. Bonds8

About ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate

ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate (PubChem CID 163064560) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
PubChem CID163064560
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nameethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccccc3)[C@H](CC)C2)c1
InChIInChI=1S/C26H33N3O4/c1-3-20-18-29(26(32)28-23-12-8-11-22(15-23)25(31)33-4-2)14-13-21(20)16-24(30)27-17-19-9-6-5-7-10-19/h5-12,15,20-21H,3-4,13-14,16-18H2,1-2H3,(H,27,30)(H,28,32)/t20-,21+/m1/s1
InChIKeyKZRIQYGIBGTKJN-RTWAWAEBSA-N
XLogP4.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 73147860
ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
CID 163137510
ethyl 3-[[(3R,4S)-4-[2-[cyanomethyl(methyl)amino]-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 11912413
(3S,4S)-3-ethyl-N-(3-methoxyphenyl)-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 162806830
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
2-[(3R,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11912039
3-ethyl-N-(3-methoxyphenyl)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 73139411
2-(1-benzoyl-3-ethylpiperidin-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 73147830
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
(3S,4S)-4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162904175
3-ethyl-4-[2-(3-hydroxyanilino)-2-oxoethyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 163176741
4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 73139265

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate (CID 163064560) is ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccccc3)[C@H](CC)C2)c1.
What is the InChIKey of ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The InChIKey is KZRIQYGIBGTKJN-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-20-18-29(26(32)28-23-12-8-11-22(15-23)25(31)33-4-2)14-13-21(20)16-24(30)27-17-19-9-6-5-7-10-19/h5-12,15,20-21H,3-4,13-14,16-18H2,1-2H3,(H,27,30)(H,28,32)/t20-,21+/m1/s1.
What are the key properties of ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate has a molecular weight of 451.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 163064560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).