1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide

C18H39IN4O — CID 111998230

IUPAC1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NC1CCN(CCOC(C)C)CC1.I
InChIInChI=1S/C18H38N4O.HI/c1-6-16(7-2)14-20-18(19-5)21-17-8-10-22(11-9-17)12-13-23-15(3)4;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyHQIFURYCPWDJIX-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.10
Rot. Bonds9

About 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide

1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111998230) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111998230
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NC1CCN(CCOC(C)C)CC1.I
InChIInChI=1S/C18H38N4O.HI/c1-6-16(7-2)14-20-18(19-5)21-17-8-10-22(11-9-17)12-13-23-15(3)4;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyHQIFURYCPWDJIX-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.10
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

2,2-dimethyl-N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111998640
2-[4-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111991714
1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111891458
1-(1-cyclopentylpiperidin-4-yl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111992501
tert-butyl N-[2-[[N'-methyl-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395743
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 111978544
2-[[(butan-2-ylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042433
2-methyl-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997080
1-(2-ethylbutyl)-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine
CID 111993567
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111019781
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019780
2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042410

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111998230) is 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide is CCC(CC)CN/C(=N\C)NC1CCN(CCOC(C)C)CC1.I.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is HQIFURYCPWDJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-6-16(7-2)14-20-18(19-5)21-17-8-10-22(11-9-17)12-13-23-15(3)4;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide?
1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111998230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).