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

C20H23N3O — CID 111848833

IUPAC1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cccc(OCc2ccccc2)c1)NCC
InChIInChI=1S/C20H23N3O/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)
InChIKeyHBPGRJRPGUEXOR-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.95
Rot. Bonds7

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

1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine (PubChem CID 111848833) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine
PubChem CID111848833
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cccc(OCc2ccccc2)c1)NCC
InChIInChI=1S/C20H23N3O/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)
InChIKeyHBPGRJRPGUEXOR-UHFFFAOYSA-N
XLogP2.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.95
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': '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-(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
CID 110939054
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
CID 111848573
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
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine (CID 111848833) is 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1cccc(OCc2ccccc2)c1)NCC.
What is the InChIKey of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine?
The InChIKey is HBPGRJRPGUEXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/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).
What are the key properties of 1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine has a molecular weight of 321.42 g/mol, XLogP of 2.95, 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 is sourced from PubChem (CID 111848833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).