1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C17H36IN3O2 — CID 111773175

IUPAC1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCCOCC1CCOC1.I
InChIInChI=1S/C17H35N3O2.HI/c1-4-5-6-8-15(2)20-17(18-3)19-10-7-11-21-13-16-9-12-22-14-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyFTOBRQSOANNOCW-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.18
Rot. Bonds11

About 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111773175) has the molecular formula C17H36IN3O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111773175
Molecular FormulaC17H36IN3O2
Molecular Weight441.40 g/mol
Exact Mass441.19
IUPAC Name1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCCOCC1CCOC1.I
InChIInChI=1S/C17H35N3O2.HI/c1-4-5-6-8-15(2)20-17(18-3)19-10-7-11-21-13-16-9-12-22-14-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyFTOBRQSOANNOCW-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773916
1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111762486
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111773344
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648225
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111645665
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645218
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
N-butan-2-yl-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111643169

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111773175) is 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCCCOCC1CCOC1.I.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FTOBRQSOANNOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2.HI/c1-4-5-6-8-15(2)20-17(18-3)19-10-7-11-21-13-16-9-12-22-14-16;/h15-16H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 441.40 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111773175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).