ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate

C24H29ClN4O5 — CID 3220896

IUPACethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C24H29ClN4O5/c1-3-34-23(31)16-4-7-18(8-5-16)26-24(32)27-19-10-12-29(13-11-19)15-22(30)28-20-14-17(25)6-9-21(20)33-2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,28,30)(H2,26,27,32)
InChIKeyXFISWGKMMQTNLK-UHFFFAOYSA-N
MW488.97 g/mol
LogP3.75
Rot. Bonds8

About ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate

ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate (PubChem CID 3220896) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
PubChem CID3220896
Molecular FormulaC24H29ClN4O5
Molecular Weight488.97 g/mol
Exact Mass488.18
IUPAC Nameethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1
InChIInChI=1S/C24H29ClN4O5/c1-3-34-23(31)16-4-7-18(8-5-16)26-24(32)27-19-10-12-29(13-11-19)15-22(30)28-20-14-17(25)6-9-21(20)33-2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,28,30)(H2,26,27,32)
InChIKeyXFISWGKMMQTNLK-UHFFFAOYSA-N
XLogP3.75
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
CID 3220881
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 8794053
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453
N-(5-chloro-2-methoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909398
4-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-cyclopentylbenzamide
CID 17180685
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate
CID 3220815
N-(5-chloro-2-methoxyphenyl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetamide
CID 119927614
ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
N-(5-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 115647977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate (CID 3220896) is ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate?
The InChIKey is XFISWGKMMQTNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5/c1-3-34-23(31)16-4-7-18(8-5-16)26-24(32)27-19-10-12-29(13-11-19)15-22(30)28-20-14-17(25)6-9-21(20)33-2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,28,30)(H2,26,27,32).
What are the key properties of ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate?
ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate has a molecular weight of 488.97 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate is sourced from PubChem (CID 3220896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).