2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

C21H40N4O2S — CID 111644064

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C21H40N4O2S/c1-22-20(23-9-4-12-27-17-19-5-13-26-14-6-19)24-18-21(7-2-3-8-21)25-10-15-28-16-11-25/h19H,2-18H2,1H3,(H2,22,23,24)
InChIKeyKLWMSCVMZSFKCN-UHFFFAOYSA-N
MW412.64 g/mol
LogP2.35
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (PubChem CID 111644064) has the molecular formula C21H40N4O2S and a molecular weight of 412.64 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
PubChem CID111644064
Molecular FormulaC21H40N4O2S
Molecular Weight412.64 g/mol
Exact Mass412.29
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C21H40N4O2S/c1-22-20(23-9-4-12-27-17-19-5-13-26-14-6-19)24-18-21(7-2-3-8-21)25-10-15-28-16-11-25/h19H,2-18H2,1H3,(H2,22,23,24)
InChIKeyKLWMSCVMZSFKCN-UHFFFAOYSA-N
XLogP2.35
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 52.35
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-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111832216
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004250
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644525
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643332
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644855
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003239

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (CID 111644064) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCC1(N2CCSCC2)CCCC1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The InChIKey is KLWMSCVMZSFKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2S/c1-22-20(23-9-4-12-27-17-19-5-13-26-14-6-19)24-18-21(7-2-3-8-21)25-10-15-28-16-11-25/h19H,2-18H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine has a molecular weight of 412.64 g/mol, XLogP of 2.35, 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-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111644064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).