1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C16H21N3O3S — CID 111823941

IUPAC1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(O)c2ccsc2)cc1OC
InChIInChI=1S/C16H21N3O3S/c1-16(20,11-6-7-23-9-11)10-18-15(17)19-12-4-5-13(21-2)14(8-12)22-3/h4-9,20H,10H2,1-3H3,(H3,17,18,19)
InChIKeyPFKCMTAPIXREST-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.40
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111823941) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111823941
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(O)c2ccsc2)cc1OC
InChIInChI=1S/C16H21N3O3S/c1-16(20,11-6-7-23-9-11)10-18-15(17)19-12-4-5-13(21-2)14(8-12)22-3/h4-9,20H,10H2,1-3H3,(H3,17,18,19)
InChIKeyPFKCMTAPIXREST-UHFFFAOYSA-N
XLogP2.40
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.40
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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111823940
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823946
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-propylguanidine
CID 111823975
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028540

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111823941) is 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is COc1ccc(N/C(N)=N/CC(C)(O)c2ccsc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is PFKCMTAPIXREST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(20,11-6-7-23-9-11)10-18-15(17)19-12-4-5-13(21-2)14(8-12)22-3/h4-9,20H,10H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 335.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111823941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).