1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C21H37IN4O — CID 110943691

IUPAC1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NC(C)CC.I
InChIInChI=1S/C21H36N4O.HI/c1-5-17(3)24-21(22-6-2)23-15-18-11-13-25(14-12-18)16-19-7-9-20(26-4)10-8-19;/h7-10,17-18H,5-6,11-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyUZXDGPRIBLLWRQ-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.88
Rot. Bonds8

About 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 110943691) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID110943691
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NC(C)CC.I
InChIInChI=1S/C21H36N4O.HI/c1-5-17(3)24-21(22-6-2)23-15-18-11-13-25(14-12-18)16-19-7-9-20(26-4)10-8-19;/h7-10,17-18H,5-6,11-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyUZXDGPRIBLLWRQ-UHFFFAOYSA-N
XLogP3.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.88
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-tert-butyl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 110964870
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139622
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187115
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529006
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971778
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906038
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111716225
methyl 1-[N-ethyl-N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111251891
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109409526
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111761528
1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110945804

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 110943691) is 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is UZXDGPRIBLLWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-5-17(3)24-21(22-6-2)23-15-18-11-13-25(14-12-18)16-19-7-9-20(26-4)10-8-19;/h7-10,17-18H,5-6,11-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110943691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).