1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C19H30N4O3 — CID 111032608

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCC(C)CN1CCOC(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C19H30N4O3/c1-14(2)12-23-6-9-24-16(13-23)11-21-19(20)22-15-4-5-17-18(10-15)26-8-3-7-25-17/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H3,20,21,22)
InChIKeySEBPEZRQKALPOD-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.93
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111032608) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111032608
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESCC(C)CN1CCOC(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C19H30N4O3/c1-14(2)12-23-6-9-24-16(13-23)11-21-19(20)22-15-4-5-17-18(10-15)26-8-3-7-25-17/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H3,20,21,22)
InChIKeySEBPEZRQKALPOD-UHFFFAOYSA-N
XLogP1.93
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylcyclopropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111864047
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-prop-2-enylguanidine
CID 111495132
2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111032584
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056892
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-cyclohexyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032554
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056891
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide
CID 111803497
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111032608) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is CC(C)CN1CCOC(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is SEBPEZRQKALPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-14(2)12-23-6-9-24-16(13-23)11-21-19(20)22-15-4-5-17-18(10-15)26-8-3-7-25-17/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 362.47 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111032608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).