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

C21H37IN4O2 — CID 111789725

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)NCCCOc1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-3-22-21(23-12-7-16-27-20-8-5-4-6-9-20)24-18-19-10-13-25(14-11-19)15-17-26-2;/h4-6,8-9,19H,3,7,10-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyYZGLVDQVZDFASF-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.99
Rot. Bonds11

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

1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111789725) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111789725
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)NCCCOc1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-3-22-21(23-12-7-16-27-20-8-5-4-6-9-20)24-18-19-10-13-25(14-11-19)15-17-26-2;/h4-6,8-9,19H,3,7,10-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyYZGLVDQVZDFASF-UHFFFAOYSA-N
XLogP2.99
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylethyl)guanidine
CID 111789070
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111789565
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111789635
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547706
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545653
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004968

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111789725) is 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(CCOC)CC1)NCCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is YZGLVDQVZDFASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-3-22-21(23-12-7-16-27-20-8-5-4-6-9-20)24-18-19-10-13-25(14-11-19)15-17-26-2;/h4-6,8-9,19H,3,7,10-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111789725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).