ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate

C23H29N3O3 — CID 109010573

IUPACethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-29-23(28)18-4-6-19(7-5-18)24-16-22(27)25-20-8-10-21(11-9-20)26-14-12-17(2)13-15-26/h4-11,17,24H,3,12-16H2,1-2H3,(H,25,27)
InChIKeyXORZULMMFBDYFG-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.15
Rot. Bonds7

About ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate

ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 109010573) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
PubChem CID109010573
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nameethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C23H29N3O3/c1-3-29-23(28)18-4-6-19(7-5-18)24-16-22(27)25-20-8-10-21(11-9-20)26-14-12-17(2)13-15-26/h4-11,17,24H,3,12-16H2,1-2H3,(H,25,27)
InChIKeyXORZULMMFBDYFG-UHFFFAOYSA-N
XLogP4.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylanilino)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 109009876
2-[4-(4-methylpiperidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109009809
2-ethoxy-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 60668633
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)acetamide
CID 60672154
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179
2-(2-ethylanilino)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 109007619
N-(2-methylphenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
CID 109007147
N-(4-ethoxyphenyl)-2-[4-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54831051
ethyl 4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 29470932
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate (CID 109010573) is ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is XORZULMMFBDYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-29-23(28)18-4-6-19(7-5-18)24-16-22(27)25-20-8-10-21(11-9-20)26-14-12-17(2)13-15-26/h4-11,17,24H,3,12-16H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109010573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).