1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine

C18H22ClN3O3S — CID 119141504

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(O)c1ccsc1
InChIInChI=1S/C18H22ClN3O3S/c1-18(23,13-3-6-26-10-13)11-22-17(20-2)21-9-12-7-14(19)16-15(8-12)24-4-5-25-16/h3,6-8,10,23H,4-5,9,11H2,1-2H3,(H2,20,21,22)
InChIKeyORPYIDXRBFPVST-UHFFFAOYSA-N
MW395.91 g/mol
LogP2.75
Rot. Bonds5

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine (PubChem CID 119141504) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine
PubChem CID119141504
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(O)c1ccsc1
InChIInChI=1S/C18H22ClN3O3S/c1-18(23,13-3-6-26-10-13)11-22-17(20-2)21-9-12-7-14(19)16-15(8-12)24-4-5-25-16/h3,6-8,10,23H,4-5,9,11H2,1-2H3,(H2,20,21,22)
InChIKeyORPYIDXRBFPVST-UHFFFAOYSA-N
XLogP2.75
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.75
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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-thiophen-3-ylpropan-2-ol
CID 111449502
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141870
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313795
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111386220
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655147
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-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231789
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110991372
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405075
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314134

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine (CID 119141504) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine is C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(O)c1ccsc1.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine?
The InChIKey is ORPYIDXRBFPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-18(23,13-3-6-26-10-13)11-22-17(20-2)21-9-12-7-14(19)16-15(8-12)24-4-5-25-16/h3,6-8,10,23H,4-5,9,11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine has a molecular weight of 395.91 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 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]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 119141504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).