1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C21H26IN3O — CID 111850207

IUPAC1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccc(COCc2ccccc2)c1)NCC.I
InChIInChI=1S/C21H25N3O.HI/c1-3-13-23-21(22-4-2)24-15-19-11-8-12-20(14-19)17-25-16-18-9-6-5-7-10-18;/h1,5-12,14H,4,13,15-17H2,2H3,(H2,22,23,24);1H
InChIKeyKQUXZDLODLIWLU-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.71
Rot. Bonds8

About 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111850207) has the molecular formula C21H26IN3O and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111850207
Molecular FormulaC21H26IN3O
Molecular Weight463.36 g/mol
Exact Mass463.11
IUPAC Name1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccc(COCc2ccccc2)c1)NCC.I
InChIInChI=1S/C21H25N3O.HI/c1-3-13-23-21(22-4-2)24-15-19-11-8-12-20(14-19)17-25-16-18-9-6-5-7-10-18;/h1,5-12,14H,4,13,15-17H2,2H3,(H2,22,23,24);1H
InChIKeyKQUXZDLODLIWLU-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848832
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111848833
1-ethyl-3-(2-methoxyethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939465
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111849382
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869
1,3-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
2-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111850207) is 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1cccc(COCc2ccccc2)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is KQUXZDLODLIWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.HI/c1-3-13-23-21(22-4-2)24-15-19-11-8-12-20(14-19)17-25-16-18-9-6-5-7-10-18;/h1,5-12,14H,4,13,15-17H2,2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111850207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).