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

C28H34N2O6 — CID 53091660

IUPACethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)c1C
InChIInChI=1S/C28H34N2O6/c1-7-36-28(32)25-18(2)22(19(3)29-25)17-30(14-13-20-11-9-8-10-12-20)27(31)21-15-23(33-4)26(35-6)24(16-21)34-5/h8-12,15-16,29H,7,13-14,17H2,1-6H3
InChIKeyPEGIKGVEDQNJDM-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.72
Rot. Bonds11

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

ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 53091660) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID53091660
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Nameethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)c1C
InChIInChI=1S/C28H34N2O6/c1-7-36-28(32)25-18(2)22(19(3)29-25)17-30(14-13-20-11-9-8-10-12-20)27(31)21-15-23(33-4)26(35-6)24(16-21)34-5/h8-12,15-16,29H,7,13-14,17H2,1-6H3
InChIKeyPEGIKGVEDQNJDM-UHFFFAOYSA-N
XLogP4.72
TPSA90.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
N-(2-aminoethyl)-3,5-dimethoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 120884398
ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091980
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
2-[4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]phenyl]acetic acid
CID 66775075
ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581978
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
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-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 53091660) is ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)c2cc(OC)c(OC)c(OC)c2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is PEGIKGVEDQNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-7-36-28(32)25-18(2)22(19(3)29-25)17-30(14-13-20-11-9-8-10-12-20)27(31)21-15-23(33-4)26(35-6)24(16-21)34-5/h8-12,15-16,29H,7,13-14,17H2,1-6H3.
What are the key properties of ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).