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

C24H31IN4O3 — CID 111074088

IUPACN-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N4O3.HI/c25-24(28-20-10-11-21-22(15-20)31-13-5-12-30-21)26-16-17-6-4-9-19(14-17)27-23(29)18-7-2-1-3-8-18;/h4,6,9-11,14-15,18H,1-3,5,7-8,12-13,16H2,(H,27,29)(H3,25,26,28);1H
InChIKeyUBEASBUXPZLMHF-UHFFFAOYSA-N
MW550.44 g/mol
LogP4.91
Rot. Bonds5

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

N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111074088) has the molecular formula C24H31IN4O3 and a molecular weight of 550.44 g/mol. Its IUPAC name is N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111074088
Molecular FormulaC24H31IN4O3
Molecular Weight550.44 g/mol
Exact Mass550.14
IUPAC NameN-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N4O3.HI/c25-24(28-20-10-11-21-22(15-20)31-13-5-12-30-21)26-16-17-6-4-9-19(14-17)27-23(29)18-7-2-1-3-8-18;/h4,6,9-11,14-15,18H,1-3,5,7-8,12-13,16H2,(H,27,29)(H3,25,26,28);1H
InChIKeyUBEASBUXPZLMHF-UHFFFAOYSA-N
XLogP4.91
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 54.91
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

N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110926046
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
N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111075180
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075141
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 119148012
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111051021
N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110030433
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (CID 111074088) is N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is UBEASBUXPZLMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.HI/c25-24(28-20-10-11-21-22(15-20)31-13-5-12-30-21)26-16-17-6-4-9-19(14-17)27-23(29)18-7-2-1-3-8-18;/h4,6,9-11,14-15,18H,1-3,5,7-8,12-13,16H2,(H,27,29)(H3,25,26,28);1H.
What are the key properties of N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 4.91, 5 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]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111074088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).