N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide

C15H17N3O3 — CID 114822675

IUPACN-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cccc(/C(N)=N/O)c2)co1
InChIInChI=1S/C15H17N3O3/c1-10-6-13(9-21-10)15(19)18(2)8-11-4-3-5-12(7-11)14(16)17-20/h3-7,9,20H,8H2,1-2H3,(H2,16,17)
InChIKeyPIEIPIRFVLQXMD-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.95
Rot. Bonds4

About N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide

N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide (PubChem CID 114822675) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
PubChem CID114822675
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cccc(/C(N)=N/O)c2)co1
InChIInChI=1S/C15H17N3O3/c1-10-6-13(9-21-10)15(19)18(2)8-11-4-3-5-12(7-11)14(16)17-20/h3-7,9,20H,8H2,1-2H3,(H2,16,17)
InChIKeyPIEIPIRFVLQXMD-UHFFFAOYSA-N
XLogP1.95
TPSA92.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 43333102
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
CID 76932782
N-[(4-hydroxyphenyl)methyl]-N,5-dimethylfuran-3-carboxamide
CID 114821401
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide
CID 76932762
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
N-[2-(dimethylamino)ethyl]-3-(N'-hydroxycarbamimidoyl)-N-methylbenzamide
CID 77017462
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
3-[[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114786461
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide (CID 114822675) is N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide is Cc1cc(C(=O)N(C)Cc2cccc(/C(N)=N/O)c2)co1.
What is the InChIKey of N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide?
The InChIKey is PIEIPIRFVLQXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-6-13(9-21-10)15(19)18(2)8-11-4-3-5-12(7-11)14(16)17-20/h3-7,9,20H,8H2,1-2H3,(H2,16,17).
What are the key properties of N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide?
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 114822675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).