1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide

C14H30IN3O — CID 86813294

IUPAC1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCNC(=NCC1CCCOC1C(C)C)NCC.I
InChIInChI=1S/C14H29N3O.HI/c1-5-15-14(16-6-2)17-10-12-8-7-9-18-13(12)11(3)4;/h11-13H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyCRHDGUAGCTUBFP-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.63
Rot. Bonds5

About 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide

1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 86813294) has the molecular formula C14H30IN3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID86813294
Molecular FormulaC14H30IN3O
Molecular Weight383.32 g/mol
Exact Mass383.14
IUPAC Name1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCNC(=NCC1CCCOC1C(C)C)NCC.I
InChIInChI=1S/C14H29N3O.HI/c1-5-15-14(16-6-2)17-10-12-8-7-9-18-13(12)11(3)4;/h11-13H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyCRHDGUAGCTUBFP-UHFFFAOYSA-N
XLogP2.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
CID 111800069
1,1,3,3-tetramethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800070
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111623255
N'-[(2-propan-2-yloxan-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111800079
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137818
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
1-(1-methoxypropan-2-yl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800036
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
1-ethyl-2-(oxolan-2-ylmethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111137940

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide (CID 86813294) is 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide is CCNC(=NCC1CCCOC1C(C)C)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CRHDGUAGCTUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O.HI/c1-5-15-14(16-6-2)17-10-12-8-7-9-18-13(12)11(3)4;/h11-13H,5-10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide?
1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 383.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 86813294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).