4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide

C18H30N2O3 — CID 109381141

IUPAC4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NCC(C)(C)C(O)C(C)C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H30N2O3/c1-8-13-14(12(5)21)11(4)20-15(13)17(23)19-9-18(6,7)16(22)10(2)3/h10,16,20,22H,8-9H2,1-7H3,(H,19,23)
InChIKeySWNCKMDRDLIHIY-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.86
Rot. Bonds7

About 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 109381141) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID109381141
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NCC(C)(C)C(O)C(C)C)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H30N2O3/c1-8-13-14(12(5)21)11(4)20-15(13)17(23)19-9-18(6,7)16(22)10(2)3/h10,16,20,22H,8-9H2,1-7H3,(H,19,23)
InChIKeySWNCKMDRDLIHIY-UHFFFAOYSA-N
XLogP2.86
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide (CID 109381141) is 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)NCC(C)(C)C(O)C(C)C)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is SWNCKMDRDLIHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-8-13-14(12(5)21)11(4)20-15(13)17(23)19-9-18(6,7)16(22)10(2)3/h10,16,20,22H,8-9H2,1-7H3,(H,19,23).
What are the key properties of 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 322.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 109381141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).