2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide

C19H41IN4O — CID 111623255

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCN(CC)CC.I
InChIInChI=1S/C19H40N4O.HI/c1-7-20-18(21-12-13-23(8-2)9-3)22-15-16-11-10-14-24-17(16)19(4,5)6;/h16-17H,7-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyNRMLTYOQPVVGRJ-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.34
Rot. Bonds8

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide

2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111623255) has the molecular formula C19H41IN4O and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111623255
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NCCN(CC)CC.I
InChIInChI=1S/C19H40N4O.HI/c1-7-20-18(21-12-13-23(8-2)9-3)22-15-16-11-10-14-24-17(16)19(4,5)6;/h16-17H,7-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyNRMLTYOQPVVGRJ-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
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-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111623442
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
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-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111624132
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-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
CID 111622990
1,3-diethyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
CID 86813294
2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
CID 111816155
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111623486

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide (CID 111623255) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CCCOC1C(C)(C)C)NCCN(CC)CC.I.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is NRMLTYOQPVVGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-7-20-18(21-12-13-23(8-2)9-3)22-15-16-11-10-14-24-17(16)19(4,5)6;/h16-17H,7-15H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide?
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111623255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).