2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H43IN4O — CID 111966808

IUPAC2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCC(OCC)C2CCCC2)NCC)CC1.I
InChIInChI=1S/C21H42N4O.HI/c1-4-15-25-16-12-19(13-17-25)24-21(22-5-2)23-14-11-20(26-6-3)18-9-7-8-10-18;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUPTHFUHTPQYAFQ-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.02
Rot. Bonds10

About 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111966808) has the molecular formula C21H43IN4O and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111966808
Molecular FormulaC21H43IN4O
Molecular Weight494.51 g/mol
Exact Mass494.25
IUPAC Name2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCC(OCC)C2CCCC2)NCC)CC1.I
InChIInChI=1S/C21H42N4O.HI/c1-4-15-25-16-12-19(13-17-25)24-21(22-5-2)23-14-11-20(26-6-3)18-9-7-8-10-18;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyUPTHFUHTPQYAFQ-UHFFFAOYSA-N
XLogP4.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019276
1-ethyl-2-(5-methylhexyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791545
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
2-(2-butoxyethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019880
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
1-cyclohexyl-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110959024
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017664
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017960
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111966808) is 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCC(OCC)C2CCCC2)NCC)CC1.I.
What is the InChIKey of 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is UPTHFUHTPQYAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O.HI/c1-4-15-25-16-12-19(13-17-25)24-21(22-5-2)23-14-11-20(26-6-3)18-9-7-8-10-18;/h18-20H,4-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 494.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111966808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).