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

C20H24N2O4 — CID 42672864

IUPACmethyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O4/c1-6-22(19(24)15-9-7-12(2)8-10-15)11-16(23)17-13(3)18(20(25)26-5)21-14(17)4/h7-10,21H,6,11H2,1-5H3
InChIKeyQWLPRVDOMSMSSR-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.07
Rot. Bonds6

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

methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42672864) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42672864
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24N2O4/c1-6-22(19(24)15-9-7-12(2)8-10-15)11-16(23)17-13(3)18(20(25)26-5)21-14(17)4/h7-10,21H,6,11H2,1-5H3
InChIKeyQWLPRVDOMSMSSR-UHFFFAOYSA-N
XLogP3.07
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672885
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
methyl 4-[2-[(3-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671054
methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672963
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
methyl 4-[2-[(3-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671048
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672971
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671101
ethyl 4-[2-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672983

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42672864) is methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QWLPRVDOMSMSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-6-22(19(24)15-9-7-12(2)8-10-15)11-16(23)17-13(3)18(20(25)26-5)21-14(17)4/h7-10,21H,6,11H2,1-5H3.
What are the key properties of methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42672864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).