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

C21H21N3O3 — CID 87027951

IUPAC4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccccc1OCC(C)C
InChIInChI=1S/C21H21N3O3/c1-14(2)13-26-18-9-5-4-8-17(18)23-20(25)19-15(3)27-21(16(19)12-22)24-10-6-7-11-24/h4-11,14H,13H2,1-3H3,(H,23,25)
InChIKeyNFPNOBUOSGRPIY-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.54
Rot. Bonds6

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

4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 87027951) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID87027951
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccccc1OCC(C)C
InChIInChI=1S/C21H21N3O3/c1-14(2)13-26-18-9-5-4-8-17(18)23-20(25)19-15(3)27-21(16(19)12-22)24-10-6-7-11-24/h4-11,14H,13H2,1-3H3,(H,23,25)
InChIKeyNFPNOBUOSGRPIY-UHFFFAOYSA-N
XLogP4.54
TPSA80.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 86906820
4-cyano-2-methyl-N-[4-(methylcarbamoylamino)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86918012
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064328
(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782766
4-cyano-N-(3-hydroxy-3-phenylpropyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 111471557
4-cyano-N'-(4-ethoxybenzoyl)-2-methyl-5-pyrrol-1-ylfuran-3-carbohydrazide
CID 28536647
4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 78809058
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782701
4-cyano-N-(3-cyclopentyloxyphenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 38406531
4-cyano-N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 17420576
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46398876

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide (CID 87027951) is 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccccc1OCC(C)C.
What is the InChIKey of 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is NFPNOBUOSGRPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(2)13-26-18-9-5-4-8-17(18)23-20(25)19-15(3)27-21(16(19)12-22)24-10-6-7-11-24/h4-11,14H,13H2,1-3H3,(H,23,25).
What are the key properties of 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-N-[2-(2-methylpropoxy)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 87027951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).