1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C18H24ClN5O2 — CID 111952613

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCc1c(C)nn(C)c1C
InChIInChI=1S/C18H24ClN5O2/c1-11-14(12(2)24(4)23-11)10-22-18(20-3)21-9-13-7-15(19)17-16(8-13)25-5-6-26-17/h7-8H,5-6,9-10H2,1-4H3,(H2,20,21,22)
InChIKeyXARUVUVJYCTGBB-UHFFFAOYSA-N
MW377.88 g/mol
LogP2.33
Rot. Bonds4

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952613) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952613
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCc1c(C)nn(C)c1C
InChIInChI=1S/C18H24ClN5O2/c1-11-14(12(2)24(4)23-11)10-22-18(20-3)21-9-13-7-15(19)17-16(8-13)25-5-6-26-17/h7-8H,5-6,9-10H2,1-4H3,(H2,20,21,22)
InChIKeyXARUVUVJYCTGBB-UHFFFAOYSA-N
XLogP2.33
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.33
H-Bond Donors ≤ 52
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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278578
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46976241
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013954
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141938
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine
CID 71851869
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86930030
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278943
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111787467
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151554

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952613) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XARUVUVJYCTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-11-14(12(2)24(4)23-11)10-22-18(20-3)21-9-13-7-15(19)17-16(8-13)25-5-6-26-17/h7-8H,5-6,9-10H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 377.88 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).