ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H32ClN3O4 — CID 53008972

IUPACethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C(=O)Nc2cc(Cl)ccc2OC)C2CCCCC2)c1C
InChIInChI=1S/C24H32ClN3O4/c1-5-32-23(29)22-15(2)19(16(3)26-22)14-28(18-9-7-6-8-10-18)24(30)27-20-13-17(25)11-12-21(20)31-4/h11-13,18,26H,5-10,14H2,1-4H3,(H,27,30)
InChIKeyJTWGWAINOUWEGK-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.84
Rot. Bonds7

About ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53008972) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53008972
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Nameethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C(=O)Nc2cc(Cl)ccc2OC)C2CCCCC2)c1C
InChIInChI=1S/C24H32ClN3O4/c1-5-32-23(29)22-15(2)19(16(3)26-22)14-28(18-9-7-6-8-10-18)24(30)27-20-13-17(25)11-12-21(20)31-4/h11-13,18,26H,5-10,14H2,1-4H3,(H,27,30)
InChIKeyJTWGWAINOUWEGK-UHFFFAOYSA-N
XLogP5.84
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091848
3-(5-chloro-2-methoxyphenyl)-1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 60620419
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803925
ethyl 4-[[cyclohexyl-(4-fluorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091919
ethyl 4-[[cyclohexyl-[4-(propanoylamino)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091929
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
3-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610830
ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091930
ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581984
2-[benzenesulfonyl(cyclohexyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1331504
ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 2047704
N-(5-chloro-2-methoxyphenyl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 26094766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53008972) is ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(C(=O)Nc2cc(Cl)ccc2OC)C2CCCCC2)c1C.
What is the InChIKey of ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JTWGWAINOUWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-5-32-23(29)22-15(2)19(16(3)26-22)14-28(18-9-7-6-8-10-18)24(30)27-20-13-17(25)11-12-21(20)31-4/h11-13,18,26H,5-10,14H2,1-4H3,(H,27,30).
What are the key properties of ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 461.99 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53008972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).