N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide

C20H27N3O3 — CID 135588317

IUPACN-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCCN(CC)Cc1cc(/C(C)=N/NC(=O)c2cc(C)oc2C)ccc1O
InChIInChI=1S/C20H27N3O3/c1-6-23(7-2)12-17-11-16(8-9-19(17)24)14(4)21-22-20(25)18-10-13(3)26-15(18)5/h8-11,24H,6-7,12H2,1-5H3,(H,22,25)/b21-14+
InChIKeyYVHSACPYZKLLML-KGENOOAVSA-N
MW357.45 g/mol
LogP3.60
Rot. Bonds7

About N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide

N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide (PubChem CID 135588317) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
PubChem CID135588317
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCCN(CC)Cc1cc(/C(C)=N/NC(=O)c2cc(C)oc2C)ccc1O
InChIInChI=1S/C20H27N3O3/c1-6-23(7-2)12-17-11-16(8-9-19(17)24)14(4)21-22-20(25)18-10-13(3)26-15(18)5/h8-11,24H,6-7,12H2,1-5H3,(H,22,25)/b21-14+
InChIKeyYVHSACPYZKLLML-KGENOOAVSA-N
XLogP3.60
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide (CID 135588317) is N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide is CCN(CC)Cc1cc(/C(C)=N/NC(=O)c2cc(C)oc2C)ccc1O.
What is the InChIKey of N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is YVHSACPYZKLLML-KGENOOAVSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-6-23(7-2)12-17-11-16(8-9-19(17)24)14(4)21-22-20(25)18-10-13(3)26-15(18)5/h8-11,24H,6-7,12H2,1-5H3,(H,22,25)/b21-14+.
What are the key properties of N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide?
N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 135588317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).