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

C26H30N2O4 — CID 53091641

IUPACethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)C(=O)C(C)Oc2ccccc2)c1C
InChIInChI=1S/C26H30N2O4/c1-5-31-26(30)24-18(2)23(19(3)27-24)17-28(16-21-12-8-6-9-13-21)25(29)20(4)32-22-14-10-7-11-15-22/h6-15,20,27H,5,16-17H2,1-4H3
InChIKeyYQJMCUCEIIJIEQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.80
Rot. Bonds9

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

ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091641) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091641
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)C(=O)C(C)Oc2ccccc2)c1C
InChIInChI=1S/C26H30N2O4/c1-5-31-26(30)24-18(2)23(19(3)27-24)17-28(16-21-12-8-6-9-13-21)25(29)20(4)32-22-14-10-7-11-15-22/h6-15,20,27H,5,16-17H2,1-4H3
InChIKeyYQJMCUCEIIJIEQ-UHFFFAOYSA-N
XLogP4.80
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
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-[[(4-methoxyphenyl)methyl-(2-methylpropylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091801
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581978
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
ethyl 3-[benzyl-[2-(4-phenylphenoxy)propanoyl]amino]propanoate
CID 43910693

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091641) is ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)C(=O)C(C)Oc2ccccc2)c1C.
What is the InChIKey of ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YQJMCUCEIIJIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-5-31-26(30)24-18(2)23(19(3)27-24)17-28(16-21-12-8-6-9-13-21)25(29)20(4)32-22-14-10-7-11-15-22/h6-15,20,27H,5,16-17H2,1-4H3.
What are the key properties of ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).