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

C22H32N6O2 — CID 111564769

IUPAC2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCc1nnc(C)n1C
InChIInChI=1S/C22H32N6O2/c1-5-13-23-22(25-15-20-27-26-16(2)28(20)3)24-14-17-9-8-12-19(29-4)21(17)30-18-10-6-7-11-18/h5,8-9,12,18H,1,6-7,10-11,13-15H2,2-4H3,(H2,23,24,25)
InChIKeyASLZXDIHIHXFIU-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.87
Rot. Bonds9

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

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 111564769) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
PubChem CID111564769
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCc1nnc(C)n1C
InChIInChI=1S/C22H32N6O2/c1-5-13-23-22(25-15-20-27-26-16(2)28(20)3)24-14-17-9-8-12-19(29-4)21(17)30-18-10-6-7-11-18/h5,8-9,12,18H,1,6-7,10-11,13-15H2,2-4H3,(H2,23,24,25)
InChIKeyASLZXDIHIHXFIU-UHFFFAOYSA-N
XLogP2.87
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111564173
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methylphenyl)methyl]-3-prop-2-enylguanidine
CID 111359144
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111564762
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111564439
1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111217765
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111564438
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-prop-2-enylguanidine
CID 111233363
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217762
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111564223
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111564103
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111564210

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine (CID 111564769) is 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCc1nnc(C)n1C.
What is the InChIKey of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is ASLZXDIHIHXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-5-13-23-22(25-15-20-27-26-16(2)28(20)3)24-14-17-9-8-12-19(29-4)21(17)30-18-10-6-7-11-18/h5,8-9,12,18H,1,6-7,10-11,13-15H2,2-4H3,(H2,23,24,25).
What are the key properties of 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 412.54 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111564769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).