ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate

C16H19N3O3 — CID 3236702

IUPACethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccn2)c1C
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)14-10(2)13(11(3)19-14)15(20)18-9-12-7-5-6-8-17-12/h5-8,19H,4,9H2,1-3H3,(H,18,20)
InChIKeyXIMSMJVZSMSRPR-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.13
Rot. Bonds5

About ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 3236702) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
PubChem CID3236702
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccn2)c1C
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)14-10(2)13(11(3)19-14)15(20)18-9-12-7-5-6-8-17-12/h5-8,19H,4,9H2,1-3H3,(H,18,20)
InChIKeyXIMSMJVZSMSRPR-UHFFFAOYSA-N
XLogP2.13
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53005255
ethyl 1-ethyl-3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)pyrrole-2-carboxylate
CID 3243321
ethyl 3,5-dimethyl-4-[(2R)-2-[2-methylpropanoyl(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141854
ethyl 4-[(2R)-2-[(4-fluorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141850
ethyl 4-[(2S)-2-[benzoyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141775
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141866
ethyl 4-[(2S)-2-[acetyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141761
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141858
ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
ethyl 3,5-dimethyl-4-[(4-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 43953879
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141776
ethyl 2,4-dimethyl-5-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 4203643

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate (CID 3236702) is ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccccn2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is XIMSMJVZSMSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-16(21)14-10(2)13(11(3)19-14)15(20)18-9-12-7-5-6-8-17-12/h5-8,19H,4,9H2,1-3H3,(H,18,20).
What are the key properties of ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3236702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).