N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide

C16H17N3O2 — CID 43333102

IUPACN-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C16H17N3O2/c1-19(11-12-6-3-2-4-7-12)16(20)14-9-5-8-13(10-14)15(17)18-21/h2-10,21H,11H2,1H3,(H2,17,18)
InChIKeyKRWGVVVGTTZEEU-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.05
Rot. Bonds4

About N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide

N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide (PubChem CID 43333102) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
PubChem CID43333102
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C16H17N3O2/c1-19(11-12-6-3-2-4-7-12)16(20)14-9-5-8-13(10-14)15(17)18-21/h2-10,21H,11H2,1H3,(H2,17,18)
InChIKeyKRWGVVVGTTZEEU-UHFFFAOYSA-N
XLogP2.05
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
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-(dimethylamino)ethyl]-3-(N'-hydroxycarbamimidoyl)-N-methylbenzamide
CID 77017462
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
CID 114822675
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
CID 76932782
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
3-benzamido-N-benzyl-N-methylbenzamide
CID 3936845
3-N-benzyl-1-N-(2-methoxyethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109052503
3-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 43570523
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide (CID 43333102) is N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide is CN(Cc1ccccc1)C(=O)c1cccc(/C(N)=N/O)c1.
What is the InChIKey of N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
The InChIKey is KRWGVVVGTTZEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19(11-12-6-3-2-4-7-12)16(20)14-9-5-8-13(10-14)15(17)18-21/h2-10,21H,11H2,1H3,(H2,17,18).
What are the key properties of N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide?
N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide has a molecular weight of 283.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide is sourced from PubChem (CID 43333102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).