N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide

C15H33IN4 — CID 86779285

IUPACN'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide
SMILESCC(C)N(C)CCCC/N=C(\N)N1CCCCCC1.I
InChIInChI=1S/C15H32N4.HI/c1-14(2)18(3)11-9-6-10-17-15(16)19-12-7-4-5-8-13-19;/h14H,4-13H2,1-3H3,(H2,16,17);1H
InChIKeyGKFVBSANNROCIR-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.92
Rot. Bonds6

About N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide

N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 86779285) has the molecular formula C15H33IN4 and a molecular weight of 396.36 g/mol. Its IUPAC name is N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide
PubChem CID86779285
Molecular FormulaC15H33IN4
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC NameN'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide
SMILESCC(C)N(C)CCCC/N=C(\N)N1CCCCCC1.I
InChIInChI=1S/C15H32N4.HI/c1-14(2)18(3)11-9-6-10-17-15(16)19-12-7-4-5-8-13-19;/h14H,4-13H2,1-3H3,(H2,16,17);1H
InChIKeyGKFVBSANNROCIR-UHFFFAOYSA-N
XLogP2.92
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
N'-[3-(dimethylamino)propyl]piperidine-1-carboximidamide
CID 111023941
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
N'-[3-(diethylamino)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111025415
N'-[3-[ethylsulfonyl(methyl)amino]propyl]piperidine-1-carboximidamide
CID 111066435
propan-2-yl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate;hydroiodide
CID 110062083
N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]piperidine-1-carboximidamide
CID 75494021
N'-(3-butoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 111025862
methyl 7-[[amino(piperidin-1-yl)methylidene]amino]heptanoate;hydroiodide
CID 111040598
N'-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111034812
N'-[4-[methyl(propan-2-yl)amino]butyl]propanimidamide
CID 63176646
1-(diaminomethylidene)-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 83037161

Frequently Asked Questions

What is the IUPAC name of N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide (CID 86779285) is N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide is CC(C)N(C)CCCC/N=C(\N)N1CCCCCC1.I.
What is the InChIKey of N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is GKFVBSANNROCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.HI/c1-14(2)18(3)11-9-6-10-17-15(16)19-12-7-4-5-8-13-19;/h14H,4-13H2,1-3H3,(H2,16,17);1H.
What are the key properties of N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide?
N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 396.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 86779285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).