1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H32ClIN4O3 — CID 111313795

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCCO2)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H31ClN4O3.HI/c1-20(2,25-5-9-26-10-6-25)14-24-19(22-3)23-13-15-11-16(21)18-17(12-15)27-7-4-8-28-18;/h11-12H,4-10,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyISNKEEUWTXPNQR-UHFFFAOYSA-N
MW538.86 g/mol
LogP2.90
Rot. Bonds5

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111313795) has the molecular formula C20H32ClIN4O3 and a molecular weight of 538.86 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111313795
Molecular FormulaC20H32ClIN4O3
Molecular Weight538.86 g/mol
Exact Mass538.12
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCCO2)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H31ClN4O3.HI/c1-20(2,25-5-9-26-10-6-25)14-24-19(22-3)23-13-15-11-16(21)18-17(12-15)27-7-4-8-28-18;/h11-12H,4-10,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyISNKEEUWTXPNQR-UHFFFAOYSA-N
XLogP2.90
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.86
LogP ≤ 52.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931484
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-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine
CID 119141504
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141870
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111315703
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313629
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314130
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 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) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1cc(Cl)c2c(c1)OCCCO2)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is ISNKEEUWTXPNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3.HI/c1-20(2,25-5-9-26-10-6-25)14-24-19(22-3)23-13-15-11-16(21)18-17(12-15)27-7-4-8-28-18;/h11-12H,4-10,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 538.86 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111313795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).