1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

C20H34IN3O — CID 111793267

IUPAC1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C20H33N3O.HI/c1-4-5-7-10-16(2)23-20(21-3)22-15-18-13-14-24-19(18)17-11-8-6-9-12-17;/h6,8-9,11-12,16,18-19H,4-5,7,10,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMVLUONLAHNXCBP-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.52
Rot. Bonds8

About 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111793267) has the molecular formula C20H34IN3O and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111793267
Molecular FormulaC20H34IN3O
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC Name1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C20H33N3O.HI/c1-4-5-7-10-16(2)23-20(21-3)22-15-18-13-14-24-19(18)17-11-8-6-9-12-17;/h6,8-9,11-12,16,18-19H,4-5,7,10,13-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMVLUONLAHNXCBP-UHFFFAOYSA-N
XLogP4.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620849
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 109408633
1-[(2R)-3-methylbutan-2-yl]-3-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]urea
CID 129331695
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620800
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620894

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 111793267) is 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCC1CCOC1c1ccccc1.I.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MVLUONLAHNXCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.HI/c1-4-5-7-10-16(2)23-20(21-3)22-15-18-13-14-24-19(18)17-11-8-6-9-12-17;/h6,8-9,11-12,16,18-19H,4-5,7,10,13-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111793267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).