N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide

C20H25IN4O3 — CID 111075780

IUPACN-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCc1cccc(C(=O)NCC/N=C(\N)Nc2ccc3c(c2)OCCCO3)c1.I
InChIInChI=1S/C20H24N4O3.HI/c1-14-4-2-5-15(12-14)19(25)22-8-9-23-20(21)24-16-6-7-17-18(13-16)27-11-3-10-26-17;/h2,4-7,12-13H,3,8-11H2,1H3,(H,22,25)(H3,21,23,24);1H
InChIKeyADTGNGSEYYWAHS-UHFFFAOYSA-N
MW496.35 g/mol
LogP2.93
Rot. Bonds5

About N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111075780) has the molecular formula C20H25IN4O3 and a molecular weight of 496.35 g/mol. Its IUPAC name is N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID111075780
Molecular FormulaC20H25IN4O3
Molecular Weight496.35 g/mol
Exact Mass496.10
IUPAC NameN-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCc1cccc(C(=O)NCC/N=C(\N)Nc2ccc3c(c2)OCCCO3)c1.I
InChIInChI=1S/C20H24N4O3.HI/c1-14-4-2-5-15(12-14)19(25)22-8-9-23-20(21)24-16-6-7-17-18(13-16)27-11-3-10-26-17;/h2,4-7,12-13H,3,8-11H2,1H3,(H,22,25)(H3,21,23,24);1H
InChIKeyADTGNGSEYYWAHS-UHFFFAOYSA-N
XLogP2.93
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 52.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]propyl]-4-bromobenzamide
CID 111094041
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363624
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075767
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111094927
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
3-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 111099716
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111075780) is N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide is Cc1cccc(C(=O)NCC/N=C(\N)Nc2ccc3c(c2)OCCCO3)c1.I.
What is the InChIKey of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is ADTGNGSEYYWAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.HI/c1-14-4-2-5-15(12-14)19(25)22-8-9-23-20(21)24-16-6-7-17-18(13-16)27-11-3-10-26-17;/h2,4-7,12-13H,3,8-11H2,1H3,(H,22,25)(H3,21,23,24);1H.
What are the key properties of N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 496.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111075780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).