N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

C18H19N3O2 — CID 50857033

IUPACN-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3ccccc3o2)cn1C(C)C
InChIInChI=1S/C18H19N3O2/c1-12(2)21-11-14(8-13(21)3)10-19-20-18(22)17-9-15-6-4-5-7-16(15)23-17/h4-12H,1-3H3,(H,20,22)/b19-10+
InChIKeyRTZIDSAKASSXKZ-VXLYETTFSA-N
MW309.37 g/mol
LogP3.89
Rot. Bonds4

About N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide

N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50857033) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID50857033
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC NameN-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2cc3ccccc3o2)cn1C(C)C
InChIInChI=1S/C18H19N3O2/c1-12(2)21-11-14(8-13(21)3)10-19-20-18(22)17-9-15-6-4-5-7-16(15)23-17/h4-12H,1-3H3,(H,20,22)/b19-10+
InChIKeyRTZIDSAKASSXKZ-VXLYETTFSA-N
XLogP3.89
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 50857033) is N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is Cc1cc(/C=N/NC(=O)c2cc3ccccc3o2)cn1C(C)C.
What is the InChIKey of N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is RTZIDSAKASSXKZ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(2)21-11-14(8-13(21)3)10-19-20-18(22)17-9-15-6-4-5-7-16(15)23-17/h4-12H,1-3H3,(H,20,22)/b19-10+.
What are the key properties of N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide?
N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50857033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).