3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide

C11H16ClN3O3 — CID 77025331

IUPAC3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide
SMILESCOc1cc(OC)c(NCCC(N)=NO)cc1Cl
InChIInChI=1S/C11H16ClN3O3/c1-17-9-6-10(18-2)8(5-7(9)12)14-4-3-11(13)15-16/h5-6,14,16H,3-4H2,1-2H3,(H2,13,15)
InChIKeyGBYXQHWGZZFSEY-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.91
Rot. Bonds6

About 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide

3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide (PubChem CID 77025331) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide
PubChem CID77025331
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Name3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide
SMILESCOc1cc(OC)c(NCCC(N)=NO)cc1Cl
InChIInChI=1S/C11H16ClN3O3/c1-17-9-6-10(18-2)8(5-7(9)12)14-4-3-11(13)15-16/h5-6,14,16H,3-4H2,1-2H3,(H2,13,15)
InChIKeyGBYXQHWGZZFSEY-UHFFFAOYSA-N
XLogP1.91
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-chloro-2,5-dimethoxyanilino)propanamide
CID 43132016
2-(5-chloro-2,4-dimethoxyanilino)acetamide
CID 28576076
methyl 4-(5-chloro-2,4-dimethoxyanilino)butanoate
CID 43377856
5-chloro-N-(2-ethoxyethyl)-2,4-dimethoxyaniline
CID 43387887
N-(5-chloro-2,4-dimethoxyphenyl)-N',N'-diethylethane-1,2-diamine
CID 28576071
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28572779
3-(2-chloro-5-fluoroanilino)-N'-hydroxypropanimidamide
CID 107528793
3-(2-bromo-5-methoxyanilino)-N'-hydroxypropanimidamide
CID 77069982
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82093412
3-(5-chloro-2,4-dimethoxyanilino)-2,2-dimethylpropan-1-ol
CID 81413769
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102
ethyl 2-[2-(5-chloro-2,4-dimethoxyanilino)ethoxy]acetate
CID 103233182

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide (CID 77025331) is 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide is COc1cc(OC)c(NCCC(N)=NO)cc1Cl.
What is the InChIKey of 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide?
The InChIKey is GBYXQHWGZZFSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3/c1-17-9-6-10(18-2)8(5-7(9)12)14-4-3-11(13)15-16/h5-6,14,16H,3-4H2,1-2H3,(H2,13,15).
What are the key properties of 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide?
3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide has a molecular weight of 273.72 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dimethoxyanilino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 77025331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).