1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine

C23H32N4O4 — CID 111860298

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCC(C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2)N1CCOCC1
InChIInChI=1S/C23H32N4O4/c1-18(27-9-14-28-15-10-27)17-25-23(24-8-7-20-4-2-11-29-20)26-19-5-6-21-22(16-19)31-13-3-12-30-21/h2,4-6,11,16,18H,3,7-10,12-15,17H2,1H3,(H2,24,25,26)
InChIKeyVPDMZHVITJSFML-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.76
Rot. Bonds7

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111860298) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111860298
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCC(C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2)N1CCOCC1
InChIInChI=1S/C23H32N4O4/c1-18(27-9-14-28-15-10-27)17-25-23(24-8-7-20-4-2-11-29-20)26-19-5-6-21-22(16-19)31-13-3-12-30-21/h2,4-6,11,16,18H,3,7-10,12-15,17H2,1H3,(H2,24,25,26)
InChIKeyVPDMZHVITJSFML-UHFFFAOYSA-N
XLogP2.76
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(furan-2-yl)ethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111862110
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111862372
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021801
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide
CID 111862138
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111860921
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111862426
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111862214
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine
CID 136922283
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine
CID 111491398
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111861986
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111862377
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111861430

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine (CID 111860298) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine is CC(C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2)N1CCOCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is VPDMZHVITJSFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-18(27-9-14-28-15-10-27)17-25-23(24-8-7-20-4-2-11-29-20)26-19-5-6-21-22(16-19)31-13-3-12-30-21/h2,4-6,11,16,18H,3,7-10,12-15,17H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 428.53 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111860298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).