ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H28N2O3 — CID 112817284

IUPACethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC2C(C)CCCC2C)c1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)14-12(4)16(19-13(14)5)17(21)20-15-10(2)8-7-9-11(15)3/h10-11,15,19H,6-9H2,1-5H3,(H,20,21)
InChIKeyNFEKATSWVOVBKV-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.36
Rot. Bonds4

About ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 112817284) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID112817284
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC2C(C)CCCC2C)c1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)14-12(4)16(19-13(14)5)17(21)20-15-10(2)8-7-9-11(15)3/h10-11,15,19H,6-9H2,1-5H3,(H,20,21)
InChIKeyNFEKATSWVOVBKV-UHFFFAOYSA-N
XLogP3.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 129419610
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
4-O-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278741
2-O-[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909761
2-O-[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909763
2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4969165
ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50904979
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11924401
ethyl 5-(3-cyclohexyloxypropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46667184

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 112817284) is ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NC2C(C)CCCC2C)c1C.
What is the InChIKey of ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NFEKATSWVOVBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-23-18(22)14-12(4)16(19-13(14)5)17(21)20-15-10(2)8-7-9-11(15)3/h10-11,15,19H,6-9H2,1-5H3,(H,20,21).
What are the key properties of ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 112817284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).