2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide

C14H30IN3O — CID 111816155

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C14H29N3O.HI/c1-5-8-16-13(15)17-10-11-7-6-9-18-12(11)14(2,3)4;/h11-12H,5-10H2,1-4H3,(H3,15,16,17);1H
InChIKeyJBOWLMQICIGGEO-UHFFFAOYSA-N
MW383.32 g/mol
LogP2.76
Rot. Bonds4

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide

2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide (PubChem CID 111816155) has the molecular formula C14H30IN3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
PubChem CID111816155
Molecular FormulaC14H30IN3O
Molecular Weight383.32 g/mol
Exact Mass383.14
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C14H29N3O.HI/c1-5-8-16-13(15)17-10-11-7-6-9-18-12(11)14(2,3)4;/h11-12H,5-10H2,1-4H3,(H3,15,16,17);1H
InChIKeyJBOWLMQICIGGEO-UHFFFAOYSA-N
XLogP2.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.76
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

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
CID 111622990
2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
CID 111428540
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111816129
2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
CID 111815582
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111623255
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111624445
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111624509
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111622935
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111624132

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide (CID 111816155) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/CC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide?
The InChIKey is JBOWLMQICIGGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O.HI/c1-5-8-16-13(15)17-10-11-7-6-9-18-12(11)14(2,3)4;/h11-12H,5-10H2,1-4H3,(H3,15,16,17);1H.
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide?
2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide has a molecular weight of 383.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111816155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).