4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C18H23N3O3 — CID 111697297

IUPAC4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCCCC(CCO)CNC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C18H23N3O3/c1-3-6-14(7-10-22)12-20-17(23)16-13(2)24-18(15(16)11-19)21-8-4-5-9-21/h4-5,8-9,14,22H,3,6-7,10,12H2,1-2H3,(H,20,23)
InChIKeyAOCDTVFTCUIBDO-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.78
Rot. Bonds8

About 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 111697297) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID111697297
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCCCC(CCO)CNC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C18H23N3O3/c1-3-6-14(7-10-22)12-20-17(23)16-13(2)24-18(15(16)11-19)21-8-4-5-9-21/h4-5,8-9,14,22H,3,6-7,10,12H2,1-2H3,(H,20,23)
InChIKeyAOCDTVFTCUIBDO-UHFFFAOYSA-N
XLogP2.78
TPSA91.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

4-cyano-2-methyl-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 94801185
4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 38536284
N-butyl-4-cyano-N-ethyl-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46517359
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46398876
4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86983100
4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 47016899
4-cyano-N'-(4-ethoxybenzoyl)-2-methyl-5-pyrrol-1-ylfuran-3-carbohydrazide
CID 28536647
4-cyano-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 87028792
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782701
4-cyano-2-methyl-N-[4-(methylcarbamoylamino)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86918012
4-cyano-2-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)-5-pyrrol-1-ylfuran-3-carboxamide
CID 75526314
4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide
CID 31871947

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 111697297) is 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is CCCC(CCO)CNC(=O)c1c(C)oc(-n2cccc2)c1C#N.
What is the InChIKey of 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is AOCDTVFTCUIBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-6-14(7-10-22)12-20-17(23)16-13(2)24-18(15(16)11-19)21-8-4-5-9-21/h4-5,8-9,14,22H,3,6-7,10,12H2,1-2H3,(H,20,23).
What are the key properties of 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(2-hydroxyethyl)pentyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 111697297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).