N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide

C18H15N3O4 — CID 42018045

IUPACN-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H15N3O4/c22-17(14-7-9-21(24)10-8-14)19-12-13-3-5-15(6-4-13)20-18(23)16-2-1-11-25-16/h1-11H,12H2,(H,19,22)(H,20,23)
InChIKeyJUWRKNKETMMMGG-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.10
Rot. Bonds5

About N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 42018045) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID42018045
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC NameN-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H15N3O4/c22-17(14-7-9-21(24)10-8-14)19-12-13-3-5-15(6-4-13)20-18(23)16-2-1-11-25-16/h1-11H,12H2,(H,19,22)(H,20,23)
InChIKeyJUWRKNKETMMMGG-UHFFFAOYSA-N
XLogP2.10
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-acetamidophenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 24628897
N-[4-[[[4-(2-phenylethynyl)benzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 24618603
N-[4-[[(3,5-dinitrobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017854
N-[4-(furan-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 976453
N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 55589199
N-[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 46671768
N-[4-[(2-methylphenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 9184242
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 37425019
N-[4-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 55845140
ethyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate
CID 60712061
N-[4-[(3-phenylpropanoylamino)methyl]phenyl]furan-2-carboxamide
CID 42017934

Frequently Asked Questions

What is the IUPAC name of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 42018045) is N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is JUWRKNKETMMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(14-7-9-21(24)10-8-14)19-12-13-3-5-15(6-4-13)20-18(23)16-2-1-11-25-16/h1-11H,12H2,(H,19,22)(H,20,23).
What are the key properties of N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 42018045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).