N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide

C11H15N3O2 — CID 107800793

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(C)c1/C(N)=N/O
InChIInChI=1S/C11H15N3O2/c1-3-9(15)13-8-6-4-5-7(2)10(8)11(12)14-16/h4-6,16H,3H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyHUFNHAWZBQUUIK-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.44
Rot. Bonds3

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide (PubChem CID 107800793) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
PubChem CID107800793
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
SMILESCCC(=O)Nc1cccc(C)c1/C(N)=N/O
InChIInChI=1S/C11H15N3O2/c1-3-9(15)13-8-6-4-5-7(2)10(8)11(12)14-16/h4-6,16H,3H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyHUFNHAWZBQUUIK-UHFFFAOYSA-N
XLogP1.44
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-methoxyacetamide
CID 107800785
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
CID 107800954
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-(oxolan-2-yl)acetamide
CID 107800881
N'-hydroxy-2,6-dimethylbenzenecarboximidamide
CID 6299742
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107800827
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 107800790
N-(2-chloro-3-methylphenyl)propanamide
CID 130161458
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107800886
N-(2-methylphenyl)propanamide;molecular hydrogen
CID 143153627
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107800749
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
CID 107800842

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide (CID 107800793) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide is CCC(=O)Nc1cccc(C)c1/C(N)=N/O.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide?
The InChIKey is HUFNHAWZBQUUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-3-9(15)13-8-6-4-5-7(2)10(8)11(12)14-16/h4-6,16H,3H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide has a molecular weight of 221.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide is sourced from PubChem (CID 107800793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).