2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C15H17N3O3 — CID 77001198

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2ccc(C(N)=NO)cc2)o1
InChIInChI=1S/C15H17N3O3/c1-10-2-7-13(21-10)9-17-14(19)8-11-3-5-12(6-4-11)15(16)18-20/h2-7,20H,8-9H2,1H3,(H2,16,18)(H,17,19)
InChIKeySOJQAEHOVAFYOY-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.54
Rot. Bonds5

About 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 77001198) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID77001198
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2ccc(C(N)=NO)cc2)o1
InChIInChI=1S/C15H17N3O3/c1-10-2-7-13(21-10)9-17-14(19)8-11-3-5-12(6-4-11)15(16)18-20/h2-7,20H,8-9H2,1H3,(H2,16,18)(H,17,19)
InChIKeySOJQAEHOVAFYOY-UHFFFAOYSA-N
XLogP1.54
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
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

2-(4-carbamothioylphenyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 63613534
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 106375720
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-methylcyclopentyl)methyl]acetamide
CID 107420165
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 80597123
4-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731652
3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide
CID 106098109
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
CID 106341715
2-[4-(aminomethyl)phenoxy]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 62525022
5-ethyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]furan-2-carboxamide
CID 78981155

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 77001198) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2ccc(C(N)=NO)cc2)o1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is SOJQAEHOVAFYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-2-7-13(21-10)9-17-14(19)8-11-3-5-12(6-4-11)15(16)18-20/h2-7,20H,8-9H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 287.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 77001198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).