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

C17H22N2O2 — CID 53214097

IUPACethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CNCc2ccccc2)c1C
InChIInChI=1S/C17H22N2O2/c1-4-21-17(20)16-12(2)15(19-13(16)3)11-18-10-14-8-6-5-7-9-14/h5-9,18-19H,4,10-11H2,1-3H3
InChIKeyZJTAWLVFSRELOK-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.10
Rot. Bonds6

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

ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 53214097) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID53214097
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CNCc2ccccc2)c1C
InChIInChI=1S/C17H22N2O2/c1-4-21-17(20)16-12(2)15(19-13(16)3)11-18-10-14-8-6-5-7-9-14/h5-9,18-19H,4,10-11H2,1-3H3
InChIKeyZJTAWLVFSRELOK-UHFFFAOYSA-N
XLogP3.10
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931546
ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53008695
ethyl 5-[[benzyl(cyclohexanecarbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931553
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295352
ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090557
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16576101
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 53214097) is ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CNCc2ccccc2)c1C.
What is the InChIKey of ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZJTAWLVFSRELOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-21-17(20)16-12(2)15(19-13(16)3)11-18-10-14-8-6-5-7-9-14/h5-9,18-19H,4,10-11H2,1-3H3.
What are the key properties of ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53214097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).