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

C24H25N3O5 — CID 111491398

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine
SMILESc1coc(C/N=C(\NCCc2ccc3c(c2)OCO3)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C24H25N3O5/c1-3-19(28-10-1)15-26-24(25-9-8-17-4-6-21-22(13-17)32-16-31-21)27-18-5-7-20-23(14-18)30-12-2-11-29-20/h1,3-7,10,13-14H,2,8-9,11-12,15-16H2,(H2,25,26,27)
InChIKeyPTHWUAAKETUNSM-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.97
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine (PubChem CID 111491398) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine
PubChem CID111491398
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine
SMILESc1coc(C/N=C(\NCCc2ccc3c(c2)OCO3)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C24H25N3O5/c1-3-19(28-10-1)15-26-24(25-9-8-17-4-6-21-22(13-17)32-16-31-21)27-18-5-7-20-23(14-18)30-12-2-11-29-20/h1,3-7,10,13-14H,2,8-9,11-12,15-16H2,(H2,25,26,27)
InChIKeyPTHWUAAKETUNSM-UHFFFAOYSA-N
XLogP3.97
TPSA86.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.97
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'}

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfanylethyl)guanidine
CID 111861558
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-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111861986
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-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine
CID 136922283
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111860298
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
CID 111777340
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-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111862214
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine?
The IUPAC name of 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) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine is c1coc(C/N=C(\NCCc2ccc3c(c2)OCO3)Nc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine?
The InChIKey is PTHWUAAKETUNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-19(28-10-1)15-26-24(25-9-8-17-4-6-21-22(13-17)32-16-31-21)27-18-5-7-20-23(14-18)30-12-2-11-29-20/h1,3-7,10,13-14H,2,8-9,11-12,15-16H2,(H2,25,26,27).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine has a molecular weight of 435.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 111491398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).