2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide

C14H32IN3O — CID 110965863

IUPAC2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCCCOCCC/N=C(\NCC)NC(C)(C)C.I
InChIInChI=1S/C14H31N3O.HI/c1-6-8-11-18-12-9-10-16-13(15-7-2)17-14(3,4)5;/h6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeyKBZLVQZYSQBEJI-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.16
Rot. Bonds8

About 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide

2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide (PubChem CID 110965863) has the molecular formula C14H32IN3O and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
PubChem CID110965863
Molecular FormulaC14H32IN3O
Molecular Weight385.33 g/mol
Exact Mass385.16
IUPAC Name2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCCCOCCC/N=C(\NCC)NC(C)(C)C.I
InChIInChI=1S/C14H31N3O.HI/c1-6-8-11-18-12-9-10-16-13(15-7-2)17-14(3,4)5;/h6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeyKBZLVQZYSQBEJI-UHFFFAOYSA-N
XLogP3.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.16
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

1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110964776
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1-tert-butyl-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110965781
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
1,3-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111783073
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111160875
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657
2-(3-butoxypropyl)-1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111239528

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide (CID 110965863) is 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide is CCCCOCCC/N=C(\NCC)NC(C)(C)C.I.
What is the InChIKey of 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide?
The InChIKey is KBZLVQZYSQBEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O.HI/c1-6-8-11-18-12-9-10-16-13(15-7-2)17-14(3,4)5;/h6-12H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide?
2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide has a molecular weight of 385.33 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110965863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).