N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide

C12H17N3O3 — CID 172972497

IUPACN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide
SMILESCCC(=O)N(Cc1ccc(/C(N)=N/O)cc1)OC
InChIInChI=1S/C12H17N3O3/c1-3-11(16)15(18-2)8-9-4-6-10(7-5-9)12(13)14-17/h4-7,17H,3,8H2,1-2H3,(H2,13,14)
InChIKeyUWVXKQKSLLUCBZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.08
Rot. Bonds5

About N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide

N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide (PubChem CID 172972497) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide.

Molecular Properties

Compound NameN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide
PubChem CID172972497
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide
SMILESCCC(=O)N(Cc1ccc(/C(N)=N/O)cc1)OC
InChIInChI=1S/C12H17N3O3/c1-3-11(16)15(18-2)8-9-4-6-10(7-5-9)12(13)14-17/h4-7,17H,3,8H2,1-2H3,(H2,13,14)
InChIKeyUWVXKQKSLLUCBZ-UHFFFAOYSA-N
XLogP1.08
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.08
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'}

Analyze N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide with MolForge

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Related Compounds

1-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1-methoxy-3-methylurea
CID 154032348
1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
CID 91049335
4-[[ethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43263456
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
methyl (2S)-2-[[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 141134669
N-butan-2-yl-N-ethyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77001522
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-propan-2-yl-N-propylacetamide
CID 77001388
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 77000986
4-[(4-ethoxyphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 24690580
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 112660110
4-butyl-N'-hydroxybenzenecarboximidamide
CID 7018220

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide?
The IUPAC name of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide (CID 172972497) is N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide.
What is the SMILES notation for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide?
The canonical SMILES for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide is CCC(=O)N(Cc1ccc(/C(N)=N/O)cc1)OC.
What is the InChIKey of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide?
The InChIKey is UWVXKQKSLLUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-11(16)15(18-2)8-9-4-6-10(7-5-9)12(13)14-17/h4-7,17H,3,8H2,1-2H3,(H2,13,14).
What are the key properties of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide?
N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide has a molecular weight of 251.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N-methoxypropanamide is sourced from PubChem (CID 172972497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).