ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H29N3O3 — CID 24650103

IUPACethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCC(C(C)C)N(C)C)c1C
InChIInChI=1S/C17H29N3O3/c1-8-23-17(22)14-11(4)15(19-12(14)5)16(21)18-9-13(10(2)3)20(6)7/h10,13,19H,8-9H2,1-7H3,(H,18,21)
InChIKeyBZTOCZNCHHDUTE-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.12
Rot. Bonds7

About ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 24650103) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID24650103
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nameethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCC(C(C)C)N(C)C)c1C
InChIInChI=1S/C17H29N3O3/c1-8-23-17(22)14-11(4)15(19-12(14)5)16(21)18-9-13(10(2)3)20(6)7/h10,13,19H,8-9H2,1-7H3,(H,18,21)
InChIKeyBZTOCZNCHHDUTE-UHFFFAOYSA-N
XLogP2.12
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 43004802
ethyl 2,4-dimethyl-5-[[(2R)-3-methyl-2-morpholin-4-ylbutyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 30379827
ethyl 2,4-dimethyl-5-(prop-2-ynylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 27741125
ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34727036
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50904979
ethyl 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4969165

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 24650103) is ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NCC(C(C)C)N(C)C)c1C.
What is the InChIKey of ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BZTOCZNCHHDUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-8-23-17(22)14-11(4)15(19-12(14)5)16(21)18-9-13(10(2)3)20(6)7/h10,13,19H,8-9H2,1-7H3,(H,18,21).
What are the key properties of ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(dimethylamino)-3-methylbutyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 24650103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).