N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide

C18H22N2O2 — CID 3751552

IUPACN-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H22N2O2/c1-3-14(4-2)17(21)15-10-16(19-12-15)18(22)20-11-13-8-6-5-7-9-13/h5-10,12,14,19H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyHLIYIGOVMSSKBC-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.56
Rot. Bonds7

About N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide

N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide (PubChem CID 3751552) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide
PubChem CID3751552
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H22N2O2/c1-3-14(4-2)17(21)15-10-16(19-12-15)18(22)20-11-13-8-6-5-7-9-13/h5-10,12,14,19H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyHLIYIGOVMSSKBC-UHFFFAOYSA-N
XLogP3.56
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide (CID 3751552) is N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide is CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is HLIYIGOVMSSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-14(4-2)17(21)15-10-16(19-12-15)18(22)20-11-13-8-6-5-7-9-13/h5-10,12,14,19H,3-4,11H2,1-2H3,(H,20,22).
What are the key properties of N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide?
N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3751552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).