N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide

C13H21N3O2 — CID 77044695

IUPACN'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide
SMILESCOc1cccc(CN(CC(N)=NO)C(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-10(2)16(9-13(14)15-17)8-11-5-4-6-12(7-11)18-3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyUQEPACOHIMNCOI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.65
Rot. Bonds6

About N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide

N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide (PubChem CID 77044695) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide
PubChem CID77044695
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide
SMILESCOc1cccc(CN(CC(N)=NO)C(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-10(2)16(9-13(14)15-17)8-11-5-4-6-12(7-11)18-3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyUQEPACOHIMNCOI-UHFFFAOYSA-N
XLogP1.65
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-(3-methoxyphenyl)ethanimidamide
CID 4601584
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide;hydrochloride
CID 57368856
2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 77044595
N'-hydroxy-2-[2-(4-methoxyphenoxy)ethyl-propan-2-ylamino]ethanimidamide
CID 77073414
N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide
CID 76915706
N'-hydroxy-2-[1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanimidamide
CID 77071578
N'-hydroxy-3-[(3-methoxyphenyl)methoxy]propanimidamide
CID 24695934
2-[(3-bromophenyl)methyl-propan-2-ylamino]acetamide
CID 56810079
2-[[2-(3-methoxyphenyl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 60680137
2-N-[(3-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 61420082
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
4-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-N-propan-2-ylaniline
CID 43276120

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide (CID 77044695) is N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide is COc1cccc(CN(CC(N)=NO)C(C)C)c1.
What is the InChIKey of N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide?
The InChIKey is UQEPACOHIMNCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)16(9-13(14)15-17)8-11-5-4-6-12(7-11)18-3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide?
N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide has a molecular weight of 251.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide is sourced from PubChem (CID 77044695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).