N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

C17H17N3O2 — CID 50853757

IUPACN-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCC(C)n1ccc(/C=N/NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C17H17N3O2/c1-12(2)20-8-7-13(11-20)10-18-19-17(21)16-9-14-5-3-4-6-15(14)22-16/h3-12H,1-2H3,(H,19,21)/b18-10+
InChIKeyLVJDVQITWJEWFD-VCHYOVAHSA-N
MW295.34 g/mol
LogP3.58
Rot. Bonds4

About N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50853757) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID50853757
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCC(C)n1ccc(/C=N/NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C17H17N3O2/c1-12(2)20-8-7-13(11-20)10-18-19-17(21)16-9-14-5-3-4-6-15(14)22-16/h3-12H,1-2H3,(H,19,21)/b18-10+
InChIKeyLVJDVQITWJEWFD-VCHYOVAHSA-N
XLogP3.58
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50857033
4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid
CID 5427120
[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]urea
CID 50853959
2-bromo-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50854010
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96883350
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6882841
N-[(Z)-(4-cyanophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5411313
N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5418856
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
N-[(E)-(2-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 124553849
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433423
N-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173683

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 50853757) is N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is CC(C)n1ccc(/C=N/NC(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is LVJDVQITWJEWFD-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12(2)20-8-7-13(11-20)10-18-19-17(21)16-9-14-5-3-4-6-15(14)22-16/h3-12H,1-2H3,(H,19,21)/b18-10+.
What are the key properties of N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50853757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).