N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide

C18H22N6O4 — CID 139085269

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1/C(N)=N/O.CC(=O)Nc1ccccc1/C(N)=N/O
InChIInChI=1S/2C9H11N3O2/c2*1-6(13)11-8-5-3-2-4-7(8)9(10)12-14/h2*2-5,14H,1H3,(H2,10,12)(H,11,13)
InChIKeyNCPKZABMFMWCEG-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.48
Rot. Bonds4

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide (PubChem CID 139085269) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
PubChem CID139085269
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1/C(N)=N/O.CC(=O)Nc1ccccc1/C(N)=N/O
InChIInChI=1S/2C9H11N3O2/c2*1-6(13)11-8-5-3-2-4-7(8)9(10)12-14/h2*2-5,14H,1H3,(H2,10,12)(H,11,13)
InChIKeyNCPKZABMFMWCEG-UHFFFAOYSA-N
XLogP1.48
TPSA175.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[2-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015744
N-[2-(N-hydroxy-C-methylcarbonimidoyl)phenyl]acetamide
CID 71323651
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methylsulfanylacetamide
CID 77021723
N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(2-hydroxyphenyl)acetamide
CID 80723368
1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea
CID 107654444
2-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-5-methylbenzamide
CID 76945644
5-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methylbenzamide
CID 76932769
3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107728885
2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 106855740
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763446
5-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 55037454
2-acetamidobenzoyl chloride
CID 12520814

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide (CID 139085269) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide is CC(=O)Nc1ccccc1/C(N)=N/O.CC(=O)Nc1ccccc1/C(N)=N/O.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide?
The InChIKey is NCPKZABMFMWCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N3O2/c2*1-6(13)11-8-5-3-2-4-7(8)9(10)12-14/h2*2-5,14H,1H3,(H2,10,12)(H,11,13).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide has a molecular weight of 386.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide is sourced from PubChem (CID 139085269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).