N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide

C17H21N3O — CID 104930166

IUPACN'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21N3O/c1-12-10-15(17(18)20-21)8-9-16(12)11-19-13(2)14-6-4-3-5-7-14/h3-10,13,19,21H,11H2,1-2H3,(H2,18,20)/t13-/m0/s1
InChIKeyWFNFFSPZFLAWLZ-ZDUSSCGKSA-N
MW283.38 g/mol
LogP2.94
Rot. Bonds5

About N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide (PubChem CID 104930166) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
PubChem CID104930166
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN[C@@H](C)c1ccccc1
InChIInChI=1S/C17H21N3O/c1-12-10-15(17(18)20-21)8-9-16(12)11-19-13(2)14-6-4-3-5-7-14/h3-10,13,19,21H,11H2,1-2H3,(H2,18,20)/t13-/m0/s1
InChIKeyWFNFFSPZFLAWLZ-ZDUSSCGKSA-N
XLogP2.94
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.94
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'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930170
2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
CID 107116649
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930169
N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
CID 81368091
3-methyl-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzamide
CID 104930103
N'-hydroxy-4-[(2-iodoanilino)methyl]-3-methylbenzenecarboximidamide
CID 114482726
3-methyl-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]benzamide
CID 104930123
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide (CID 104930166) is N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN[C@@H](C)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide?
The InChIKey is WFNFFSPZFLAWLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-10-15(17(18)20-21)8-9-16(12)11-19-13(2)14-6-4-3-5-7-14/h3-10,13,19,21H,11H2,1-2H3,(H2,18,20)/t13-/m0/s1.
What are the key properties of N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide has a molecular weight of 283.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 104930166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).