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

C19H23IN4O3 — CID 119118040

IUPACN-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1.I
InChIInChI=1S/C19H22N4O3.HI/c1-13(24)22-15-5-3-14(4-6-15)12-21-19(20)23-16-7-8-17-18(11-16)26-10-2-9-25-17;/h3-8,11H,2,9-10,12H2,1H3,(H,22,24)(H3,20,21,23);1H
InChIKeyQKTOSXXRVCEUSZ-UHFFFAOYSA-N
MW482.32 g/mol
LogP3.35
Rot. Bonds4

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

N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 119118040) has the molecular formula C19H23IN4O3 and a molecular weight of 482.32 g/mol. Its IUPAC name is N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID119118040
Molecular FormulaC19H23IN4O3
Molecular Weight482.32 g/mol
Exact Mass482.08
IUPAC NameN-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1.I
InChIInChI=1S/C19H22N4O3.HI/c1-13(24)22-15-5-3-14(4-6-15)12-21-19(20)23-16-7-8-17-18(11-16)26-10-2-9-25-17;/h3-8,11H,2,9-10,12H2,1H3,(H,22,24)(H3,20,21,23);1H
InChIKeyQKTOSXXRVCEUSZ-UHFFFAOYSA-N
XLogP3.35
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111045726
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087745
2-[(5-bromothiophen-3-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119119354
N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111074088
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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 119118059

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide (CID 119118040) is N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide is CC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)cc1.I.
What is the InChIKey of N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is QKTOSXXRVCEUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.HI/c1-13(24)22-15-5-3-14(4-6-15)12-21-19(20)23-16-7-8-17-18(11-16)26-10-2-9-25-17;/h3-8,11H,2,9-10,12H2,1H3,(H,22,24)(H3,20,21,23);1H.
What are the key properties of N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 482.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 119118040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).