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

C20H27N3O3 — CID 46295338

IUPACethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc(C)cc2)C(=O)NC)c1C
InChIInChI=1S/C20H27N3O3/c1-6-26-19(24)18-14(3)17(22-15(18)4)12-23(20(25)21-5)11-16-9-7-13(2)8-10-16/h7-10,22H,6,11-12H2,1-5H3,(H,21,25)
InChIKeyXWAYTMANJJARGE-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.46
Rot. Bonds6

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

ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate (PubChem CID 46295338) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate
PubChem CID46295338
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nameethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc(C)cc2)C(=O)NC)c1C
InChIInChI=1S/C20H27N3O3/c1-6-26-19(24)18-14(3)17(22-15(18)4)12-23(20(25)21-5)11-16-9-7-13(2)8-10-16/h7-10,22H,6,11-12H2,1-5H3,(H,21,25)
InChIKeyXWAYTMANJJARGE-UHFFFAOYSA-N
XLogP3.46
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[[1,3-benzodioxol-5-ylmethyl-(4-methylbenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931620
ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295352
ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295389
ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931546
ethyl 5-[[benzyl(cyclohexanecarbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931553
ethyl 5-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931601
ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
CID 53090607
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931618
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
ethyl 2,4-dimethyl-5-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135574163

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate (CID 46295338) is ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(Cc2ccc(C)cc2)C(=O)NC)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XWAYTMANJJARGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-6-26-19(24)18-14(3)17(22-15(18)4)12-23(20(25)21-5)11-16-9-7-13(2)8-10-16/h7-10,22H,6,11-12H2,1-5H3,(H,21,25).
What are the key properties of ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46295338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).