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

C23H23N3O3 — CID 86983100

IUPAC4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H23N3O3/c1-17-20(19(15-24)22(29-17)26-11-5-6-12-26)21(27)25-16-23(9-13-28-14-10-23)18-7-3-2-4-8-18/h2-8,11-12H,9-10,13-14,16H2,1H3,(H,25,27)
InChIKeyKEXNCRTYENFCQA-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.73
Rot. Bonds5

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

4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 86983100) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID86983100
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H23N3O3/c1-17-20(19(15-24)22(29-17)26-11-5-6-12-26)21(27)25-16-23(9-13-28-14-10-23)18-7-3-2-4-8-18/h2-8,11-12H,9-10,13-14,16H2,1H3,(H,25,27)
InChIKeyKEXNCRTYENFCQA-UHFFFAOYSA-N
XLogP3.73
TPSA80.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.73
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

5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide
CID 118767842
4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 38536284
N'-[(4-phenyloxan-4-yl)methyl]-N-propyloxamide
CID 27451627
2-bromo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1340930
4-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100542760
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222
5-amino-2-methyl-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 120623335
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide (CID 86983100) is 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is KEXNCRTYENFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-17-20(19(15-24)22(29-17)26-11-5-6-12-26)21(27)25-16-23(9-13-28-14-10-23)18-7-3-2-4-8-18/h2-8,11-12H,9-10,13-14,16H2,1H3,(H,25,27).
What are the key properties of 4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-2-methyl-N-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.73, 5 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-[(4-phenyloxan-4-yl)methyl]-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 86983100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).