N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C27H25N3O3 — CID 3984958

IUPACN-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)NN=CC=Cc3ccccc3)o2)cc1
InChIInChI=1S/C27H25N3O3/c1-20-10-11-21(2)30(20)23-12-14-24(15-13-23)32-19-25-16-17-26(33-25)27(31)29-28-18-6-9-22-7-4-3-5-8-22/h3-18H,19H2,1-2H3,(H,29,31)
InChIKeyOVOHEXZDTJCEJF-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.70
Rot. Bonds8

About N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 3984958) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
PubChem CID3984958
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)NN=CC=Cc3ccccc3)o2)cc1
InChIInChI=1S/C27H25N3O3/c1-20-10-11-21(2)30(20)23-12-14-24(15-13-23)32-19-25-16-17-26(33-25)27(31)29-28-18-6-9-22-7-4-3-5-8-22/h3-18H,19H2,1-2H3,(H,29,31)
InChIKeyOVOHEXZDTJCEJF-UHFFFAOYSA-N
XLogP5.70
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 126409092
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide
CID 126415008
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407223
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 137058304
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide
CID 126405338
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126408692
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 126413765
N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3679410
2-[5-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126414859
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126410765
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 126410595
N-[(E)-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126405658

Frequently Asked Questions

What is the IUPAC name of N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The IUPAC name of N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 3984958) is N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.
What is the SMILES notation for N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The canonical SMILES for N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)NN=CC=Cc3ccccc3)o2)cc1.
What is the InChIKey of N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The InChIKey is OVOHEXZDTJCEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-20-10-11-21(2)30(20)23-12-14-24(15-13-23)32-19-25-16-17-26(33-25)27(31)29-28-18-6-9-22-7-4-3-5-8-22/h3-18H,19H2,1-2H3,(H,29,31).
What are the key properties of N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cinnamylideneamino)-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 3984958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).