4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C20H28N2O2 — CID 112844893

IUPAC4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H28N2O2/c1-4-16-17(11(3)23)10(2)21-19(16)20(24)22-18-14-6-12-5-13(8-14)9-15(18)7-12/h12-15,18,21H,4-9H2,1-3H3,(H,22,24)
InChIKeyBOHMKGGJGRQDSB-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.64
Rot. Bonds4

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

4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 112844893) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID112844893
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H28N2O2/c1-4-16-17(11(3)23)10(2)21-19(16)20(24)22-18-14-6-12-5-13(8-14)9-15(18)7-12/h12-15,18,21H,4-9H2,1-3H3,(H,22,24)
InChIKeyBOHMKGGJGRQDSB-UHFFFAOYSA-N
XLogP3.64
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 112844893) is 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is BOHMKGGJGRQDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-16-17(11(3)23)10(2)21-19(16)20(24)22-18-14-6-12-5-13(8-14)9-15(18)7-12/h12-15,18,21H,4-9H2,1-3H3,(H,22,24).
What are the key properties of 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-adamantyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 112844893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).