ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate

C23H34N4O5 — CID 73147860

IUPACethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(CC(=O)NCCNC(C)=O)C(CC)C2)c1
InChIInChI=1S/C23H34N4O5/c1-4-17-15-27(12-9-18(17)14-21(29)25-11-10-24-16(3)28)23(31)26-20-8-6-7-19(13-20)22(30)32-5-2/h6-8,13,17-18H,4-5,9-12,14-15H2,1-3H3,(H,24,28)(H,25,29)(H,26,31)
InChIKeyQYSQMWIIUAFFMI-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.39
Rot. Bonds9

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

ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate (PubChem CID 73147860) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
PubChem CID73147860
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nameethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2CCC(CC(=O)NCCNC(C)=O)C(CC)C2)c1
InChIInChI=1S/C23H34N4O5/c1-4-17-15-27(12-9-18(17)14-21(29)25-11-10-24-16(3)28)23(31)26-20-8-6-7-19(13-20)22(30)32-5-2/h6-8,13,17-18H,4-5,9-12,14-15H2,1-3H3,(H,24,28)(H,25,29)(H,26,31)
InChIKeyQYSQMWIIUAFFMI-UHFFFAOYSA-N
XLogP2.39
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 3-[[(3S,4S)-4-[2-(benzylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate
CID 163064560
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
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
3-ethyl-4-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 73139388
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
ethyl 3-acetamidobenzoate
CID 700589
3-ethyl-N-(3-methoxyphenyl)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 73139411
4-[2-(cyclopropylamino)-2-oxoethyl]-3-ethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 73139265
(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
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate (CID 73147860) is ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC(CC(=O)NCCNC(C)=O)C(CC)C2)c1.
What is the InChIKey of ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
The InChIKey is QYSQMWIIUAFFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-4-17-15-27(12-9-18(17)14-21(29)25-11-10-24-16(3)28)23(31)26-20-8-6-7-19(13-20)22(30)32-5-2/h6-8,13,17-18H,4-5,9-12,14-15H2,1-3H3,(H,24,28)(H,25,29)(H,26,31).
What are the key properties of ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate?
ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate has a molecular weight of 446.55 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-ethylpiperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 73147860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).