1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

C20H30N6O2 — CID 111564173

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC1CCCC1)NCc1nnc(C)n1C
InChIInChI=1S/C20H30N6O2/c1-14-24-25-18(26(14)3)13-23-20(21-2)22-12-15-8-7-11-17(27-4)19(15)28-16-9-5-6-10-16/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyFJZMLLIRJQINNI-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.32
Rot. Bonds7

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111564173) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
PubChem CID111564173
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC1CCCC1)NCc1nnc(C)n1C
InChIInChI=1S/C20H30N6O2/c1-14-24-25-18(26(14)3)13-23-20(21-2)22-12-15-8-7-11-17(27-4)19(15)28-16-9-5-6-10-16/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyFJZMLLIRJQINNI-UHFFFAOYSA-N
XLogP2.32
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111564769
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111564640
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111564178
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111564501
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111564053
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111564699
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111564740
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111564726
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111564024

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (CID 111564173) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is C/N=C(/NCc1cccc(OC)c1OC1CCCC1)NCc1nnc(C)n1C.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is FJZMLLIRJQINNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-14-24-25-18(26(14)3)13-23-20(21-2)22-12-15-8-7-11-17(27-4)19(15)28-16-9-5-6-10-16/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 386.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111564173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).