2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

C19H29N3O3 — CID 111035522

IUPAC2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H29N3O3/c20-19(21-10-4-11-23-16-6-2-1-3-7-16)22-15-8-9-17-18(14-15)25-13-5-12-24-17/h8-9,14,16H,1-7,10-13H2,(H3,20,21,22)
InChIKeyWUFHSGYWILATSD-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.31
Rot. Bonds6

About 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (PubChem CID 111035522) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
PubChem CID111035522
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H29N3O3/c20-19(21-10-4-11-23-16-6-2-1-3-7-16)22-15-8-9-17-18(14-15)25-13-5-12-24-17/h8-9,14,16H,1-7,10-13H2,(H3,20,21,22)
InChIKeyWUFHSGYWILATSD-UHFFFAOYSA-N
XLogP3.31
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.31
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

2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
CID 111491516
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-(3-cyclohexyloxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111035501
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111870666
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111870788
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075501
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (CID 111035522) is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is N/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The InChIKey is WUFHSGYWILATSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c20-19(21-10-4-11-23-16-6-2-1-3-7-16)22-15-8-9-17-18(14-15)25-13-5-12-24-17/h8-9,14,16H,1-7,10-13H2,(H3,20,21,22).
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine has a molecular weight of 347.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is sourced from PubChem (CID 111035522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).