1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide

C19H32ClIN4O — CID 111623789

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C19H31ClN4O.HI/c1-5-21-18(23-12-14-8-9-16(20)22-11-14)24-13-15-7-6-10-25-17(15)19(2,3)4;/h8-9,11,15,17H,5-7,10,12-13H2,1-4H3,(H2,21,23,24);1H
InChIKeyBYVWSASIPVGQRG-UHFFFAOYSA-N
MW494.85 g/mol
LogP4.25
Rot. Bonds5

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111623789) has the molecular formula C19H32ClIN4O and a molecular weight of 494.85 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111623789
Molecular FormulaC19H32ClIN4O
Molecular Weight494.85 g/mol
Exact Mass494.13
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C19H31ClN4O.HI/c1-5-21-18(23-12-14-8-9-16(20)22-11-14)24-13-15-7-6-10-25-17(15)19(2,3)4;/h8-9,11,15,17H,5-7,10,12-13H2,1-4H3,(H2,21,23,24);1H
InChIKeyBYVWSASIPVGQRG-UHFFFAOYSA-N
XLogP4.25
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111623809
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111623061
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111623062
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111624145
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111623100
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 111624294
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111623621
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111624142
1-[(2-tert-butyloxan-3-yl)methyl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109403959
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide (CID 111623789) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is BYVWSASIPVGQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O.HI/c1-5-21-18(23-12-14-8-9-16(20)22-11-14)24-13-15-7-6-10-25-17(15)19(2,3)4;/h8-9,11,15,17H,5-7,10,12-13H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 494.85 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111623789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).