2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C19H41IN4O — CID 111783073

IUPAC2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCOCCC/N=C(\NCC)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C19H40N4O.HI/c1-4-7-16-24-17-8-12-21-19(20-5-2)22-13-9-18-10-14-23(6-3)15-11-18;/h18H,4-17H2,1-3H3,(H2,20,21,22);1H
InChIKeyXHFCEXVIOMIOSG-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.49
Rot. Bonds12

About 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide

2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111783073) has the molecular formula C19H41IN4O and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111783073
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCCCOCCC/N=C(\NCC)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C19H40N4O.HI/c1-4-7-16-24-17-8-12-21-19(20-5-2)22-13-9-18-10-14-23(6-3)15-11-18;/h18H,4-17H2,1-3H3,(H2,20,21,22);1H
InChIKeyXHFCEXVIOMIOSG-UHFFFAOYSA-N
XLogP3.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.49
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-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111787119
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111784978
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111786671
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
CID 111129371
1-ethyl-2-(3-methoxypropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 110974125
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111391459
1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781787
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111947612
2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965863
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111781367
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969126

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111783073) is 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide is CCCCOCCC/N=C(\NCC)NCCC1CCN(CC)CC1.I.
What is the InChIKey of 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XHFCEXVIOMIOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-4-7-16-24-17-8-12-21-19(20-5-2)22-13-9-18-10-14-23(6-3)15-11-18;/h18H,4-17H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-ethyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111783073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).