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

C26H30ClN3O3 — CID 53091752

IUPACethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Nc2cc(Cl)ccc2C)c1C
InChIInChI=1S/C26H30ClN3O3/c1-6-33-25(31)24-18(4)22(19(5)28-24)15-30(14-20-10-7-16(2)8-11-20)26(32)29-23-13-21(27)12-9-17(23)3/h7-13,28H,6,14-15H2,1-5H3,(H,29,32)
InChIKeyKBQBYRNCWIYCMK-UHFFFAOYSA-N
MW468.00 g/mol
LogP6.31
Rot. Bonds7

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

ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091752) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091752
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Nameethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Nc2cc(Cl)ccc2C)c1C
InChIInChI=1S/C26H30ClN3O3/c1-6-33-25(31)24-18(4)22(19(5)28-24)15-30(14-20-10-7-16(2)8-11-20)26(32)29-23-13-21(27)12-9-17(23)3/h7-13,28H,6,14-15H2,1-5H3,(H,29,32)
InChIKeyKBQBYRNCWIYCMK-UHFFFAOYSA-N
XLogP6.31
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091763
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[(5-chloro-2-methylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059234
ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53008972
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797
ethyl 4-[[(4-methoxyphenyl)methyl-(2-methylpropylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091801
ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091848
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091752) is ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Nc2cc(Cl)ccc2C)c1C.
What is the InChIKey of ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KBQBYRNCWIYCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-6-33-25(31)24-18(4)22(19(5)28-24)15-30(14-20-10-7-16(2)8-11-20)26(32)29-23-13-21(27)12-9-17(23)3/h7-13,28H,6,14-15H2,1-5H3,(H,29,32).
What are the key properties of ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 468.00 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).