2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H33IN4O2 — CID 111760992

IUPAC2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OC(C)CC(C)C)c1)NCC1CCCO1.I
InChIInChI=1S/C19H32N4O2.HI/c1-14(2)10-15(3)25-18-11-16(7-8-21-18)12-22-19(20-4)23-13-17-6-5-9-24-17;/h7-8,11,14-15,17H,5-6,9-10,12-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyFLFLDTMSPVDUCT-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.36
Rot. Bonds8

About 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111760992) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111760992
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(OC(C)CC(C)C)c1)NCC1CCCO1.I
InChIInChI=1S/C19H32N4O2.HI/c1-14(2)10-15(3)25-18-11-16(7-8-21-18)12-22-19(20-4)23-13-17-6-5-9-24-17;/h7-8,11,14-15,17H,5-6,9-10,12-13H2,1-4H3,(H2,20,22,23);1H
InChIKeyFLFLDTMSPVDUCT-UHFFFAOYSA-N
XLogP3.36
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(oxolan-2-ylmethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111138000
2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-propylguanidine
CID 111763503
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111768824
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760970
1-(furan-3-ylmethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130018
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369299
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137149
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111139977
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834955

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111760992) is 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccnc(OC(C)CC(C)C)c1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FLFLDTMSPVDUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-14(2)10-15(3)25-18-11-16(7-8-21-18)12-22-19(20-4)23-13-17-6-5-9-24-17;/h7-8,11,14-15,17H,5-6,9-10,12-13H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylpentan-2-yloxy)-4-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111760992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).