ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H21N3O2 — CID 3429475

IUPACethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(C)=NNc2ccccc2)c1C
InChIInChI=1S/C17H21N3O2/c1-5-22-17(21)16-11(2)15(12(3)18-16)13(4)19-20-14-9-7-6-8-10-14/h6-10,18,20H,5H2,1-4H3
InChIKeyAVMTVTRNGPDQPW-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.64
Rot. Bonds5

About ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3429475) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3429475
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(C)=NNc2ccccc2)c1C
InChIInChI=1S/C17H21N3O2/c1-5-22-17(21)16-11(2)15(12(3)18-16)13(4)19-20-14-9-7-6-8-10-14/h6-10,18,20H,5H2,1-4H3
InChIKeyAVMTVTRNGPDQPW-UHFFFAOYSA-N
XLogP3.64
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3243958
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702
4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7593781

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3429475) is ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(C)=NNc2ccccc2)c1C.
What is the InChIKey of ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is AVMTVTRNGPDQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-5-22-17(21)16-11(2)15(12(3)18-16)13(4)19-20-14-9-7-6-8-10-14/h6-10,18,20H,5H2,1-4H3.
What are the key properties of ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-anilino-C-methylcarbonimidoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3429475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).