1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine

C21H30N4OS — CID 109421440

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
SMILESC/N=C(/NCCCOC1CCCc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H30N4OS/c1-16-24-18(15-27-16)14-25(3)21(22-2)23-12-7-13-26-20-11-6-9-17-8-4-5-10-19(17)20/h4-5,8,10,15,20H,6-7,9,11-14H2,1-3H3,(H,22,23)
InChIKeyFRPKIHQXFDHACU-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.94
Rot. Bonds7

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine (PubChem CID 109421440) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
PubChem CID109421440
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
SMILESC/N=C(/NCCCOC1CCCc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H30N4OS/c1-16-24-18(15-27-16)14-25(3)21(22-2)23-12-7-13-26-20-11-6-9-17-8-4-5-10-19(17)20/h4-5,8,10,15,20H,6-7,9,11-14H2,1-3H3,(H,22,23)
InChIKeyFRPKIHQXFDHACU-UHFFFAOYSA-N
XLogP3.94
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 109422828
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109422201
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109421042
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
CID 109424952
2-methyl-1-propan-2-yl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111792021
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine (CID 109421440) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine is C/N=C(/NCCCOC1CCCc2ccccc21)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine?
The InChIKey is FRPKIHQXFDHACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-16-24-18(15-27-16)14-25(3)21(22-2)23-12-7-13-26-20-11-6-9-17-8-4-5-10-19(17)20/h4-5,8,10,15,20H,6-7,9,11-14H2,1-3H3,(H,22,23).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine has a molecular weight of 386.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine is sourced from PubChem (CID 109421440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).