N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide

C20H23BrN4O3 — CID 111094041

IUPACN-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23BrN4O3/c21-15-5-3-14(4-6-15)19(26)23-9-1-10-24-20(22)25-16-7-8-17-18(13-16)28-12-2-11-27-17/h3-8,13H,1-2,9-12H2,(H,23,26)(H3,22,24,25)
InChIKeyIREBMPRJUDXNOX-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.16
Rot. Bonds6

About N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide

N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide (PubChem CID 111094041) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide
PubChem CID111094041
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC NameN-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide
SMILESN/C(=N\CCCNC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23BrN4O3/c21-15-5-3-14(4-6-15)19(26)23-9-1-10-24-20(22)25-16-7-8-17-18(13-16)28-12-2-11-27-17/h3-8,13H,1-2,9-12H2,(H,23,26)(H3,22,24,25)
InChIKeyIREBMPRJUDXNOX-UHFFFAOYSA-N
XLogP3.16
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.16
H-Bond Donors ≤ 53
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

N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111075780
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111077844
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111094927
2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide?
The IUPAC name of N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide (CID 111094041) is N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide?
The canonical SMILES for N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide is N/C(=N\CCCNC(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide?
The InChIKey is IREBMPRJUDXNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c21-15-5-3-14(4-6-15)19(26)23-9-1-10-24-20(22)25-16-7-8-17-18(13-16)28-12-2-11-27-17/h3-8,13H,1-2,9-12H2,(H,23,26)(H3,22,24,25).
What are the key properties of N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide?
N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide has a molecular weight of 447.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide is sourced from PubChem (CID 111094041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).