1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

C16H23N3O2 — CID 110930511

IUPAC1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
SMILESC#CCOc1cc(C/N=C(\N)NC(C)CC)ccc1OC
InChIInChI=1S/C16H23N3O2/c1-5-9-21-15-10-13(7-8-14(15)20-4)11-18-16(17)19-12(3)6-2/h1,7-8,10,12H,6,9,11H2,2-4H3,(H3,17,18,19)
InChIKeyYYBJNUPRLGTUMN-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.91
Rot. Bonds7

About 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine

1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (PubChem CID 110930511) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
PubChem CID110930511
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
SMILESC#CCOc1cc(C/N=C(\N)NC(C)CC)ccc1OC
InChIInChI=1S/C16H23N3O2/c1-5-9-21-15-10-13(7-8-14(15)20-4)11-18-16(17)19-12(3)6-2/h1,7-8,10,12H,6,9,11H2,2-4H3,(H3,17,18,19)
InChIKeyYYBJNUPRLGTUMN-UHFFFAOYSA-N
XLogP1.91
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.91
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-tert-butyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine;hydroiodide
CID 111096728
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930508
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111096741
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096740
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111607753
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982132
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111096763
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111266959
1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
CID 110919823

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine (CID 110930511) is 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is C#CCOc1cc(C/N=C(\N)NC(C)CC)ccc1OC.
What is the InChIKey of 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
The InChIKey is YYBJNUPRLGTUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-9-21-15-10-13(7-8-14(15)20-4)11-18-16(17)19-12(3)6-2/h1,7-8,10,12H,6,9,11H2,2-4H3,(H3,17,18,19).
What are the key properties of 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine?
1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine has a molecular weight of 289.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110930511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).