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

C20H31ClN4O3 — CID 111314134

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C20H31ClN4O3/c1-20(2,25-6-8-26-9-7-25)14-24-19(22-3)23-5-4-15-12-16(21)18-17(13-15)27-10-11-28-18/h12-13H,4-11,14H2,1-3H3,(H2,22,23,24)
InChIKeyUVEHWYAOSXYKOM-UHFFFAOYSA-N
MW410.95 g/mol
LogP1.93
Rot. Bonds6

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

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111314134) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111314134
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C20H31ClN4O3/c1-20(2,25-6-8-26-9-7-25)14-24-19(22-3)23-5-4-15-12-16(21)18-17(13-15)27-10-11-28-18/h12-13H,4-11,14H2,1-3H3,(H2,22,23,24)
InChIKeyUVEHWYAOSXYKOM-UHFFFAOYSA-N
XLogP1.93
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 51.93
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-[(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-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111196914
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315308
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111852257
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313446
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111274523
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980747
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111578000
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119149259
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315935
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111214463
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231789

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 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) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(/NCCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is UVEHWYAOSXYKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-20(2,25-6-8-26-9-7-25)14-24-19(22-3)23-5-4-15-12-16(21)18-17(13-15)27-10-11-28-18/h12-13H,4-11,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 410.95 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111314134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).