4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride

C12H19ClN2O5 — CID 157229770

IUPAC4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride
SMILESCOc1cc(OC)cc(OCC(O)CC(N)=NO)c1.Cl
InChIInChI=1S/C12H18N2O5.ClH/c1-17-9-4-10(18-2)6-11(5-9)19-7-8(15)3-12(13)14-16;/h4-6,8,15-16H,3,7H2,1-2H3,(H2,13,14);1H
InChIKeyATYRXZFVZQSCNR-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.00
Rot. Bonds7

About 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride

4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride (PubChem CID 157229770) has the molecular formula C12H19ClN2O5 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride
PubChem CID157229770
Molecular FormulaC12H19ClN2O5
Molecular Weight306.75 g/mol
Exact Mass306.10
IUPAC Name4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride
SMILESCOc1cc(OC)cc(OCC(O)CC(N)=NO)c1.Cl
InChIInChI=1S/C12H18N2O5.ClH/c1-17-9-4-10(18-2)6-11(5-9)19-7-8(15)3-12(13)14-16;/h4-6,8,15-16H,3,7H2,1-2H3,(H2,13,14);1H
InChIKeyATYRXZFVZQSCNR-UHFFFAOYSA-N
XLogP1.00
TPSA106.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025200
1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol
CID 166218971
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide;hydrochloride
CID 57368856
1-(3-chloro-5-methoxyphenoxy)propan-2-amine
CID 141019725
1-amino-4-(3,5-dimethoxyphenoxy)butan-2-ol
CID 64812927
3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 82867427
N'-hydroxy-2-(4-methoxy-2-pyridinyl)ethanimidamide
CID 83875685
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-(3,5-dimethoxyphenoxy)propan-2-ylhydrazine
CID 112512172
3-[3-(dimethylamino)propoxy]-N'-hydroxy-5-methoxybenzenecarboximidamide
CID 103567608
(2R)-1-(3,5-dimethoxyphenoxy)-3-imidazol-1-ylpropan-2-ol
CID 1090501
2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylpropanamide
CID 61219801

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride?
The IUPAC name of 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride (CID 157229770) is 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride.
What is the SMILES notation for 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride?
The canonical SMILES for 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride is COc1cc(OC)cc(OCC(O)CC(N)=NO)c1.Cl.
What is the InChIKey of 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride?
The InChIKey is ATYRXZFVZQSCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5.ClH/c1-17-9-4-10(18-2)6-11(5-9)19-7-8(15)3-12(13)14-16;/h4-6,8,15-16H,3,7H2,1-2H3,(H2,13,14);1H.
What are the key properties of 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride?
4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride has a molecular weight of 306.75 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenoxy)-N',3-dihydroxybutanimidamide;hydrochloride is sourced from PubChem (CID 157229770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).