2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

C21H30N4O2S — CID 111642322

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H30N4O2S/c1-22-21(23-10-5-11-27-15-17-8-12-26-13-9-17)24-14-19-16-28-20(25-19)18-6-3-2-4-7-18/h2-4,6-7,16-17H,5,8-15H2,1H3,(H2,22,23,24)
InChIKeyKCHHJYNXVSGWAC-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.31
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111642322) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111642322
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H30N4O2S/c1-22-21(23-10-5-11-27-15-17-8-12-26-13-9-17)24-14-19-16-28-20(25-19)18-6-3-2-4-7-18/h2-4,6-7,16-17H,5,8-15H2,1H3,(H2,22,23,24)
InChIKeyKCHHJYNXVSGWAC-UHFFFAOYSA-N
XLogP3.31
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.31
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

2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642881
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111391592
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111644190
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643252
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644103
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (CID 111642322) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCc1csc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is KCHHJYNXVSGWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-22-21(23-10-5-11-27-15-17-8-12-26-13-9-17)24-14-19-16-28-20(25-19)18-6-3-2-4-7-18/h2-4,6-7,16-17H,5,8-15H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 402.56 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111642322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).