N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide

C16H17N3O2 — CID 76932844

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C16H17N3O2/c1-11-4-2-3-5-14(11)16(20)18-10-12-6-8-13(9-7-12)15(17)19-21/h2-9,21H,10H2,1H3,(H2,17,19)(H,18,20)
InChIKeyVSTNNLPXLDPXQL-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.02
Rot. Bonds4

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide (PubChem CID 76932844) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
PubChem CID76932844
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C16H17N3O2/c1-11-4-2-3-5-14(11)16(20)18-10-12-6-8-13(9-7-12)15(17)19-21/h2-9,21H,10H2,1H3,(H2,17,19)(H,18,20)
InChIKeyVSTNNLPXLDPXQL-UHFFFAOYSA-N
XLogP2.02
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.02
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-[(4-aminophenyl)methyl]-2-methylbenzamide
CID 60892796
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylfuran-3-carboxamide
CID 76932639
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-2-methylbenzamide
CID 82097440
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylfuran-2-carboxamide
CID 76932847
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 76932662
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 76932895
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide
CID 107965172
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,2-dimethylbenzamide
CID 76979478
2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46592887
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide (CID 76932844) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1ccc(C(N)=NO)cc1.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide?
The InChIKey is VSTNNLPXLDPXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-4-2-3-5-14(11)16(20)18-10-12-6-8-13(9-7-12)15(17)19-21/h2-9,21H,10H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide has a molecular weight of 283.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 76932844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).