N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide

C18H22N2O3 — CID 5094270

IUPACN-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(=O)CC(C)C)c[nH]1
InChIInChI=1S/C18H22N2O3/c1-12(2)8-16(21)14-9-15(19-11-14)18(22)20-10-13-6-4-5-7-17(13)23-3/h4-7,9,11-12,19H,8,10H2,1-3H3,(H,20,22)
InChIKeyFXTCWSLOYUWYKI-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.18
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide

N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide (PubChem CID 5094270) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide
PubChem CID5094270
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(=O)CC(C)C)c[nH]1
InChIInChI=1S/C18H22N2O3/c1-12(2)8-16(21)14-9-15(19-11-14)18(22)20-10-13-6-4-5-7-17(13)23-3/h4-7,9,11-12,19H,8,10H2,1-3H3,(H,20,22)
InChIKeyFXTCWSLOYUWYKI-UHFFFAOYSA-N
XLogP3.18
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide (CID 5094270) is N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide is COc1ccccc1CNC(=O)c1cc(C(=O)CC(C)C)c[nH]1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is FXTCWSLOYUWYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12(2)8-16(21)14-9-15(19-11-14)18(22)20-10-13-6-4-5-7-17(13)23-3/h4-7,9,11-12,19H,8,10H2,1-3H3,(H,20,22).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide?
N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-(3-methylbutanoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 5094270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).