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

C18H21N5O4 — CID 111034329

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine
SMILESN/C(=N\CCNc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21N5O4/c19-18(21-9-8-20-14-4-1-2-5-15(14)23(24)25)22-13-6-7-16-17(12-13)27-11-3-10-26-16/h1-2,4-7,12,20H,3,8-11H2,(H3,19,21,22)
InChIKeyJBERGUWPYNVGMP-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.59
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111034329) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111034329
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine
SMILESN/C(=N\CCNc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H21N5O4/c19-18(21-9-8-20-14-4-1-2-5-15(14)23(24)25)22-13-6-7-16-17(12-13)27-11-3-10-26-16/h1-2,4-7,12,20H,3,8-11H2,(H3,19,21,22)
InChIKeyJBERGUWPYNVGMP-UHFFFAOYSA-N
XLogP2.59
TPSA124.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034291
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034253
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111088815

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine (CID 111034329) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine is N/C(=N\CCNc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is JBERGUWPYNVGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c19-18(21-9-8-20-14-4-1-2-5-15(14)23(24)25)22-13-6-7-16-17(12-13)27-11-3-10-26-16/h1-2,4-7,12,20H,3,8-11H2,(H3,19,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 371.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 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)-2-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111034329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).