2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide

C24H26N4O4 — CID 111862138

IUPAC2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide
SMILESO=C(C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1
InChIInChI=1S/C24H26N4O4/c29-23(27-18-6-2-1-3-7-18)17-26-24(25-12-11-20-8-4-13-30-20)28-19-9-10-21-22(16-19)32-15-5-14-31-21/h1-4,6-10,13,16H,5,11-12,14-15,17H2,(H,27,29)(H2,25,26,28)
InChIKeyZQNVVODVPBCNFN-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.68
Rot. Bonds7

About 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide

2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide (PubChem CID 111862138) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide
PubChem CID111862138
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide
SMILESO=C(C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1
InChIInChI=1S/C24H26N4O4/c29-23(27-18-6-2-1-3-7-18)17-26-24(25-12-11-20-8-4-13-30-20)28-19-9-10-21-22(16-19)32-15-5-14-31-21/h1-4,6-10,13,16H,5,11-12,14-15,17H2,(H,27,29)(H2,25,26,28)
InChIKeyZQNVVODVPBCNFN-UHFFFAOYSA-N
XLogP3.68
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.68
H-Bond Donors ≤ 53
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)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111860921
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-morpholin-4-ylpropyl)guanidine
CID 111860298
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)-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine
CID 136922283
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
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
N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111862770
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
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111862722
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide?
The IUPAC name of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide (CID 111862138) is 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide is O=C(C/N=C(\NCCc1ccco1)Nc1ccc2c(c1)OCCCO2)Nc1ccccc1.
What is the InChIKey of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide?
The InChIKey is ZQNVVODVPBCNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c29-23(27-18-6-2-1-3-7-18)17-26-24(25-12-11-20-8-4-13-30-20)28-19-9-10-21-22(16-19)32-15-5-14-31-21/h1-4,6-10,13,16H,5,11-12,14-15,17H2,(H,27,29)(H2,25,26,28).
What are the key properties of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide?
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide has a molecular weight of 434.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N-phenylacetamide is sourced from PubChem (CID 111862138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).