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

C19H28N4OS — CID 111274481

IUPAC1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)N(C)CCOc1ccccc1
InChIInChI=1S/C19H28N4OS/c1-16-15-25-18(22-16)11-7-8-12-21-19(20-2)23(3)13-14-24-17-9-5-4-6-10-17/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H,20,21)
InChIKeyJRTOPHRRJROQFL-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.36
Rot. Bonds9

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

1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine (PubChem CID 111274481) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine
PubChem CID111274481
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)N(C)CCOc1ccccc1
InChIInChI=1S/C19H28N4OS/c1-16-15-25-18(22-16)11-7-8-12-21-19(20-2)23(3)13-14-24-17-9-5-4-6-10-17/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H,20,21)
InChIKeyJRTOPHRRJROQFL-UHFFFAOYSA-N
XLogP3.36
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.36
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-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109483710
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111305993
methyl 5-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 111273542
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(2-phenoxyethyl)guanidine
CID 111274449
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
N'-methyl-N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426744
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-phenoxyethanamine
CID 50955634
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111273297
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273744

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine (CID 111274481) is 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine is C/N=C(\NCCCCc1nc(C)cs1)N(C)CCOc1ccccc1.
What is the InChIKey of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine?
The InChIKey is JRTOPHRRJROQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-16-15-25-18(22-16)11-7-8-12-21-19(20-2)23(3)13-14-24-17-9-5-4-6-10-17/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H,20,21).
What are the key properties of 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine?
1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111274481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).