2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

C18H26N4O2S — CID 111098831

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCCc2nc(C)cs2)cc1OC
InChIInChI=1S/C18H26N4O2S/c1-13-12-25-17(22-13)6-4-5-9-20-18(19)21-11-14-7-8-15(23-2)16(10-14)24-3/h7-8,10,12H,4-6,9,11H2,1-3H3,(H3,19,20,21)
InChIKeySAVQTWAFHYKEGT-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.90
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 111098831) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID111098831
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCCc2nc(C)cs2)cc1OC
InChIInChI=1S/C18H26N4O2S/c1-13-12-25-17(22-13)6-4-5-9-20-18(19)21-11-14-7-8-15(23-2)16(10-14)24-3/h7-8,10,12H,4-6,9,11H2,1-3H3,(H3,19,20,21)
InChIKeySAVQTWAFHYKEGT-UHFFFAOYSA-N
XLogP2.90
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111203025
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111600158
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111911707
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111215264
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042637
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111090608
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062702
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 111098831) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is COc1ccc(C/N=C(\N)NCCCCc2nc(C)cs2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is SAVQTWAFHYKEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-13-12-25-17(22-13)6-4-5-9-20-18(19)21-11-14-7-8-15(23-2)16(10-14)24-3/h7-8,10,12H,4-6,9,11H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 362.50 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111098831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).