benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide

C19H30IN3O2 — CID 110028871

IUPACbenzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
SMILESI.N/C(=N\CCCCC(=O)OCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C19H29N3O2.HI/c20-19(22-14-8-1-2-9-15-22)21-13-7-6-12-18(23)24-16-17-10-4-3-5-11-17;/h3-5,10-11H,1-2,6-9,12-16H2,(H2,20,21);1H
InChIKeyYJUKWHZUCCQFJS-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.71
Rot. Bonds7

About benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide

benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide (PubChem CID 110028871) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namebenzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
PubChem CID110028871
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Namebenzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
SMILESI.N/C(=N\CCCCC(=O)OCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C19H29N3O2.HI/c20-19(22-14-8-1-2-9-15-22)21-13-7-6-12-18(23)24-16-17-10-4-3-5-11-17;/h3-5,10-11H,1-2,6-9,12-16H2,(H2,20,21);1H
InChIKeyYJUKWHZUCCQFJS-UHFFFAOYSA-N
XLogP3.71
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

benzyl 5-[[amino(thiomorpholin-4-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028879
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
tert-butyl 6-[[amino(piperidin-1-yl)methylidene]amino]hexanoate;hydroiodide
CID 111816215
N'-[4-(1,3-dioxoisoindol-2-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111810695
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
benzyl piperidine-1-carboxylate
CID 158057698
N'-(3-phenylsulfanylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111027125
propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 110062083
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]piperidine-1-carboximidamide;hydroiodide
CID 86778447
benzyl 5-hydroxypentanoate
CID 19788674

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide (CID 110028871) is benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide is I.N/C(=N\CCCCC(=O)OCc1ccccc1)N1CCCCCC1.
What is the InChIKey of benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide?
The InChIKey is YJUKWHZUCCQFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c20-19(22-14-8-1-2-9-15-22)21-13-7-6-12-18(23)24-16-17-10-4-3-5-11-17;/h3-5,10-11H,1-2,6-9,12-16H2,(H2,20,21);1H.
What are the key properties of benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide?
benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 110028871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).