ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H28N2O3 — CID 42911796

IUPACethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCCCC2)c1C
InChIInChI=1S/C18H28N2O3/c1-5-23-18(22)15-12(2)16(19-13(15)3)17(21)14(4)20-10-8-6-7-9-11-20/h14,19H,5-11H2,1-4H3
InChIKeyZOPVZLGKEGPZMP-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.26
Rot. Bonds5

About ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 42911796) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID42911796
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCCCC2)c1C
InChIInChI=1S/C18H28N2O3/c1-5-23-18(22)15-12(2)16(19-13(15)3)17(21)14(4)20-10-8-6-7-9-11-20/h14,19H,5-11H2,1-4H3
InChIKeyZOPVZLGKEGPZMP-UHFFFAOYSA-N
XLogP3.26
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-piperidin-1-ylpropan-1-one
CID 17398141
ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25437052
ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 18136609
ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 43065815
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2560894
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 99784819
ethyl 5-[(2S)-2-cyclopentylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7398228
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8896330

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 42911796) is ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCCCC2)c1C.
What is the InChIKey of ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZOPVZLGKEGPZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-23-18(22)15-12(2)16(19-13(15)3)17(21)14(4)20-10-8-6-7-9-11-20/h14,19H,5-11H2,1-4H3.
What are the key properties of ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42911796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).