1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

C20H22N6O2 — CID 111600284

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCOc1ccc(-c2n[nH]c(C/N=C(\N)NC3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-27-14-8-6-13(7-9-14)19-24-18(25-26-19)12-22-20(21)23-16-10-11-28-17-5-3-2-4-15(16)17/h2-9,16H,10-12H2,1H3,(H3,21,22,23)(H,24,25,26)
InChIKeyKAHQKEBAXWMMRT-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.41
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (PubChem CID 111600284) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
PubChem CID111600284
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
SMILESCOc1ccc(-c2n[nH]c(C/N=C(\N)NC3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C20H22N6O2/c1-27-14-8-6-13(7-9-14)19-24-18(25-26-19)12-22-20(21)23-16-10-11-28-17-5-3-2-4-15(16)17/h2-9,16H,10-12H2,1H3,(H3,21,22,23)(H,24,25,26)
InChIKeyKAHQKEBAXWMMRT-UHFFFAOYSA-N
XLogP2.41
TPSA110.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111599561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 119121624
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111814145
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111599488
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111597584
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-butyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111101535

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine (CID 111600284) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is COc1ccc(-c2n[nH]c(C/N=C(\N)NC3CCOc4ccccc43)n2)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
The InChIKey is KAHQKEBAXWMMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-27-14-8-6-13(7-9-14)19-24-18(25-26-19)12-22-20(21)23-16-10-11-28-17-5-3-2-4-15(16)17/h2-9,16H,10-12H2,1H3,(H3,21,22,23)(H,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine has a molecular weight of 378.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine is sourced from PubChem (CID 111600284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).