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

C18H27N3O2 — CID 110978713

IUPAC1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCCC(C)C)ccc1OC
InChIInChI=1S/C18H27N3O2/c1-6-11-23-17-12-15(7-8-16(17)22-5)13-21-18(19-4)20-10-9-14(2)3/h1,7-8,12,14H,9-11,13H2,2-5H3,(H2,19,20,21)
InChIKeyXJEXTFPKJLHYDM-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.42
Rot. Bonds8

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

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110978713) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110978713
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC#CCOc1cc(CN/C(=N/C)NCCC(C)C)ccc1OC
InChIInChI=1S/C18H27N3O2/c1-6-11-23-17-12-15(7-8-16(17)22-5)13-21-18(19-4)20-10-9-14(2)3/h1,7-8,12,14H,9-11,13H2,2-5H3,(H2,19,20,21)
InChIKeyXJEXTFPKJLHYDM-UHFFFAOYSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.42
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-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628332
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846774
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-(3-butoxypropyl)-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111240322
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111355520
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111355519
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111700151
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611083
1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110999398
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856476

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110978713) is 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is C#CCOc1cc(CN/C(=N/C)NCCC(C)C)ccc1OC.
What is the InChIKey of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is XJEXTFPKJLHYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-6-11-23-17-12-15(7-8-16(17)22-5)13-21-18(19-4)20-10-9-14(2)3/h1,7-8,12,14H,9-11,13H2,2-5H3,(H2,19,20,21).
What are the key properties of 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 317.43 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110978713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).