1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

C21H27N3O3 — CID 111277557

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H27N3O3/c1-16-4-7-18(8-5-16)25-13-10-23-21(22-2)24-15-17-6-9-19-20(14-17)27-12-3-11-26-19/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyZQUHKKFMIQYTFW-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.90
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111277557) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111277557
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H27N3O3/c1-16-4-7-18(8-5-16)25-13-10-23-21(22-2)24-15-17-6-9-19-20(14-17)27-12-3-11-26-19/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyZQUHKKFMIQYTFW-UHFFFAOYSA-N
XLogP2.90
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400625
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111246333
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276756
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957702
1-[2-(cyclohexen-1-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111209446
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277693
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678580

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111277557) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is ZQUHKKFMIQYTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-4-7-18(8-5-16)25-13-10-23-21(22-2)24-15-17-6-9-19-20(14-17)27-12-3-11-26-19/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 369.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111277557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).