1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C20H29IN4O — CID 111179842

IUPAC1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCC(C)C.I
InChIInChI=1S/C20H28N4O.HI/c1-4-21-20(23-13-16(2)3)24-14-18-11-8-12-22-19(18)25-15-17-9-6-5-7-10-17;/h5-12,16H,4,13-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyXXPRSRORXRIHJW-UHFFFAOYSA-N
MW468.38 g/mol
LogP3.99
Rot. Bonds8

About 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111179842) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111179842
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCc1ccccc1)NCC(C)C.I
InChIInChI=1S/C20H28N4O.HI/c1-4-21-20(23-13-16(2)3)24-14-18-11-8-12-22-19(18)25-15-17-9-6-5-7-10-17;/h5-12,16H,4,13-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyXXPRSRORXRIHJW-UHFFFAOYSA-N
XLogP3.99
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.99
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-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111931620
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109417046
1-cyclopentyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110989697
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111628500
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111929781
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111189451
1-ethyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940929
N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928178
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617142

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111179842) is 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCc1ccccc1)NCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is XXPRSRORXRIHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-4-21-20(23-13-16(2)3)24-14-18-11-8-12-22-19(18)25-15-17-9-6-5-7-10-17;/h5-12,16H,4,13-15H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111179842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).