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

C20H24IN3O — CID 111848832

IUPAC1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccc(OCc2ccccc2)c1)NCC.I
InChIInChI=1S/C20H23N3O.HI/c1-3-13-22-20(21-4-2)23-15-18-11-8-12-19(14-18)24-16-17-9-6-5-7-10-17;/h1,5-12,14H,4,13,15-16H2,2H3,(H2,21,22,23);1H
InChIKeyOKAPDXMSQUCKLY-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.57
Rot. Bonds7

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

1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111848832) has the molecular formula C20H24IN3O and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111848832
Molecular FormulaC20H24IN3O
Molecular Weight449.34 g/mol
Exact Mass449.10
IUPAC Name1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cccc(OCc2ccccc2)c1)NCC.I
InChIInChI=1S/C20H23N3O.HI/c1-3-13-22-20(21-4-2)23-15-18-11-8-12-19(14-18)24-16-17-9-6-5-7-10-17;/h1,5-12,14H,4,13,15-16H2,2H3,(H2,21,22,23);1H
InChIKeyOKAPDXMSQUCKLY-UHFFFAOYSA-N
XLogP3.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.57
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
CID 111848833
1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850207
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849869
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110939054
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013046
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111848832) is 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1cccc(OCc2ccccc2)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is OKAPDXMSQUCKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.HI/c1-3-13-22-20(21-4-2)23-15-18-11-8-12-19(14-18)24-16-17-9-6-5-7-10-17;/h1,5-12,14H,4,13,15-16H2,2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111848832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).