ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate

C20H26N2O3 — CID 40919087

IUPACethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N[C@H](CC)c2ccc(C)cc2)c1C
InChIInChI=1S/C20H26N2O3/c1-6-16(15-10-8-12(3)9-11-15)22-19(23)18-13(4)17(14(5)21-18)20(24)25-7-2/h8-11,16,21H,6-7H2,1-5H3,(H,22,23)/t16-/m1/s1
InChIKeyJFYXRHMLRHEVKK-MRXNPFEDSA-N
MW342.44 g/mol
LogP4.00
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 40919087) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID40919087
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Nameethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N[C@H](CC)c2ccc(C)cc2)c1C
InChIInChI=1S/C20H26N2O3/c1-6-16(15-10-8-12(3)9-11-15)22-19(23)18-13(4)17(14(5)21-18)20(24)25-7-2/h8-11,16,21H,6-7H2,1-5H3,(H,22,23)/t16-/m1/s1
InChIKeyJFYXRHMLRHEVKK-MRXNPFEDSA-N
XLogP4.00
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-ethyl 4-O-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198418
ethyl 5-[1-(2-methoxyphenyl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46432319
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55583830
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 5-[[(2S)-1-amino-4-methoxy-1-oxobutan-2-yl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97335627
ethyl 5-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18228201
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
methyl 4-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]benzoate
CID 9297354
4-amino-N-[1-(4-methylphenyl)propyl]-1,2,5-oxadiazole-3-carboxamide
CID 62687239
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 40919087) is ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N[C@H](CC)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JFYXRHMLRHEVKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-16(15-10-8-12(3)9-11-15)22-19(23)18-13(4)17(14(5)21-18)20(24)25-7-2/h8-11,16,21H,6-7H2,1-5H3,(H,22,23)/t16-/m1/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.00, 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-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 40919087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).