N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide

C13H21N3O2 — CID 77114499

IUPACN'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide
SMILESCOc1ccc(C(C)NC(C)CC(N)=NO)cc1
InChIInChI=1S/C13H21N3O2/c1-9(8-13(14)16-17)15-10(2)11-4-6-12(18-3)7-5-11/h4-7,9-10,15,17H,8H2,1-3H3,(H2,14,16)
InChIKeyIWTMVAYIPXGQBZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.87
Rot. Bonds6

About N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide

N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide (PubChem CID 77114499) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide
PubChem CID77114499
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide
SMILESCOc1ccc(C(C)NC(C)CC(N)=NO)cc1
InChIInChI=1S/C13H21N3O2/c1-9(8-13(14)16-17)15-10(2)11-4-6-12(18-3)7-5-11/h4-7,9-10,15,17H,8H2,1-3H3,(H2,14,16)
InChIKeyIWTMVAYIPXGQBZ-UHFFFAOYSA-N
XLogP1.87
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
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-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide
CID 81355743
N'-hydroxy-2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethanimidamide
CID 81364426
N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide
CID 77114501
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
N'-hydroxy-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]pentanimidamide
CID 81373743
3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025200
4-[2-[1-(4-methoxyphenyl)ethylamino]propyl]phenol
CID 81337841
N'-hydroxy-3-[(4-methoxyphenyl)methoxy]butanimidamide
CID 114996616
2-[1-(4-methoxyphenyl)ethylamino]-4-methylpentan-1-ol
CID 61246097
tert-butyl N-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103390477
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 76934560
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,5-dimethoxybenzamide
CID 76934750

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide (CID 77114499) is N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide is COc1ccc(C(C)NC(C)CC(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
The InChIKey is IWTMVAYIPXGQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(8-13(14)16-17)15-10(2)11-4-6-12(18-3)7-5-11/h4-7,9-10,15,17H,8H2,1-3H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide has a molecular weight of 251.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide is sourced from PubChem (CID 77114499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).