ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate

C18H28N2O3 — CID 20969693

IUPACethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCCCC2)c1CC
InChIInChI=1S/C18H28N2O3/c1-4-14-15(12(3)19-16(14)18(22)23-5-2)17(21)20-13-10-8-6-7-9-11-13/h13,19H,4-11H2,1-3H3,(H,20,21)
InChIKeyXYZCSYLHJZWPRV-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.51
Rot. Bonds5

About ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate

ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 20969693) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID20969693
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCCCC2)c1CC
InChIInChI=1S/C18H28N2O3/c1-4-14-15(12(3)19-16(14)18(22)23-5-2)17(21)20-13-10-8-6-7-9-11-13/h13,19H,4-11H2,1-3H3,(H,20,21)
InChIKeyXYZCSYLHJZWPRV-UHFFFAOYSA-N
XLogP3.51
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-cycloheptyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 15997837
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 56525683
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 129419610
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516722
ethyl 3,5-dimethyl-4-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516721
4-acetyl-3-ethyl-5-methyl-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119451704
ethyl 5-(3-cyclohexyloxypropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46667184

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate (CID 20969693) is ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCCCC2)c1CC.
What is the InChIKey of ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is XYZCSYLHJZWPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-14-15(12(3)19-16(14)18(22)23-5-2)17(21)20-13-10-8-6-7-9-11-13/h13,19H,4-11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20969693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).