1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C16H36IN3O2 — CID 111195091

IUPAC1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCCOCCOC)NCC.I
InChIInChI=1S/C16H35N3O2.HI/c1-5-7-8-10-15(3)19-16(17-6-2)18-11-9-12-21-14-13-20-4;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyNCDACUUCDNTSCE-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.18
Rot. Bonds13

About 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111195091) has the molecular formula C16H36IN3O2 and a molecular weight of 429.39 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111195091
Molecular FormulaC16H36IN3O2
Molecular Weight429.39 g/mol
Exact Mass429.19
IUPAC Name1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCCOCCOC)NCC.I
InChIInChI=1S/C16H35N3O2.HI/c1-5-7-8-10-15(3)19-16(17-6-2)18-11-9-12-21-14-13-20-4;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyNCDACUUCDNTSCE-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
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-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
methyl 3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propanoate;hydroiodide
CID 111195815
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 109482847
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
2-[2-(cyclopropylmethoxy)ethyl]-1-ethyl-3-heptan-2-ylguanidine
CID 111762505
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111235880

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111195091) is 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N/CCCOCCOC)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NCDACUUCDNTSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O2.HI/c1-5-7-8-10-15(3)19-16(17-6-2)18-11-9-12-21-14-13-20-4;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 429.39 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111195091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).