3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide

C12H19N3O3 — CID 77025200

IUPAC3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
SMILESCOc1cc(NC(C)CC(N)=NO)cc(OC)c1
InChIInChI=1S/C12H19N3O3/c1-8(4-12(13)15-16)14-9-5-10(17-2)7-11(6-9)18-3/h5-8,14,16H,4H2,1-3H3,(H2,13,15)
InChIKeyXMPDWDFTIRLQMU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.64
Rot. Bonds6

About 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide

3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide (PubChem CID 77025200) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
PubChem CID77025200
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
SMILESCOc1cc(NC(C)CC(N)=NO)cc(OC)c1
InChIInChI=1S/C12H19N3O3/c1-8(4-12(13)15-16)14-9-5-10(17-2)7-11(6-9)18-3/h5-8,14,16H,4H2,1-3H3,(H2,13,15)
InChIKeyXMPDWDFTIRLQMU-UHFFFAOYSA-N
XLogP1.64
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 82867427
3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
2-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025318
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(3-methoxyphenyl)urea
CID 76934652
methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
CID 102204758
N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide
CID 77114499
4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride
CID 157229770
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
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
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide (CID 77025200) is 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide is COc1cc(NC(C)CC(N)=NO)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide?
The InChIKey is XMPDWDFTIRLQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(4-12(13)15-16)14-9-5-10(17-2)7-11(6-9)18-3/h5-8,14,16H,4H2,1-3H3,(H2,13,15).
What are the key properties of 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide?
3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide has a molecular weight of 253.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77025200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).