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

C19H22N4O — CID 111848573

IUPAC1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cccnc1OCc1ccccc1)NCC
InChIInChI=1S/C19H22N4O/c1-3-12-22-19(20-4-2)23-14-17-11-8-13-21-18(17)24-15-16-9-6-5-7-10-16/h1,5-11,13H,4,12,14-15H2,2H3,(H2,20,22,23)
InChIKeySKKZMVBKHTUUAG-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.35
Rot. Bonds7

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

1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine (PubChem CID 111848573) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
PubChem CID111848573
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cccnc1OCc1ccccc1)NCC
InChIInChI=1S/C19H22N4O/c1-3-12-22-19(20-4-2)23-14-17-11-8-13-21-18(17)24-15-16-9-6-5-7-10-16/h1,5-11,13H,4,12,14-15H2,2H3,(H2,20,22,23)
InChIKeySKKZMVBKHTUUAG-UHFFFAOYSA-N
XLogP2.35
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.35
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111179842
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109417046
N-[2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928178
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-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257694
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
CID 111189452
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine (CID 111848573) is 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1cccnc1OCc1ccccc1)NCC.
What is the InChIKey of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine?
The InChIKey is SKKZMVBKHTUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-3-12-22-19(20-4-2)23-14-17-11-8-13-21-18(17)24-15-16-9-6-5-7-10-16/h1,5-11,13H,4,12,14-15H2,2H3,(H2,20,22,23).
What are the key properties of 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine has a molecular weight of 322.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111848573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).