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

C26H30N2O3 — CID 53091552

IUPACethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Cc2ccccc2)c1C
InChIInChI=1S/C26H30N2O3/c1-5-31-26(30)25-19(3)23(20(4)27-25)17-28(16-22-13-11-18(2)12-14-22)24(29)15-21-9-7-6-8-10-21/h6-14,27H,5,15-17H2,1-4H3
InChIKeyWPWDNBGGDUHARK-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.89
Rot. Bonds8

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

ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 53091552) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID53091552
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Cc2ccccc2)c1C
InChIInChI=1S/C26H30N2O3/c1-5-31-26(30)25-19(3)23(20(4)27-25)17-28(16-22-13-11-18(2)12-14-22)24(29)15-21-9-7-6-8-10-21/h6-14,27H,5,15-17H2,1-4H3
InChIKeyWPWDNBGGDUHARK-UHFFFAOYSA-N
XLogP4.89
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581978
ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091641
ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091763
ethyl 4-[[(5-chloro-2-methylphenyl)carbamoyl-[(4-methylphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091752
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 53091552) is ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(C)cc2)C(=O)Cc2ccccc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WPWDNBGGDUHARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-5-31-26(30)25-19(3)23(20(4)27-25)17-28(16-22-13-11-18(2)12-14-22)24(29)15-21-9-7-6-8-10-21/h6-14,27H,5,15-17H2,1-4H3.
What are the key properties of ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).