N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide

C13H23N3 — CID 120679810

IUPACN'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide
SMILESC#CC(/N=C(\N)N1CCCCCC1)C(C)C
InChIInChI=1S/C13H23N3/c1-4-12(11(2)3)15-13(14)16-9-7-5-6-8-10-16/h1,11-12H,5-10H2,2-3H3,(H2,14,15)
InChIKeyTWDFHABVNFWHFU-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.83
Rot. Bonds2

About N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide

N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide (PubChem CID 120679810) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide
PubChem CID120679810
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide
SMILESC#CC(/N=C(\N)N1CCCCCC1)C(C)C
InChIInChI=1S/C13H23N3/c1-4-12(11(2)3)15-13(14)16-9-7-5-6-8-10-16/h1,11-12H,5-10H2,2-3H3,(H2,14,15)
InChIKeyTWDFHABVNFWHFU-UHFFFAOYSA-N
XLogP1.83
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N'-(4-methylpent-1-yn-3-yl)piperidine-1-carboximidamide
CID 120679758
N'-methylazocane-1-carboximidamide
CID 62359325
1-tert-butyl-2-(4-methylpent-1-yn-3-yl)guanidine
CID 130481558
N'-propylazocane-1-carboximidamide
CID 62361040
N'-[1-(4-bromophenyl)prop-2-ynyl]azetidine-1-carboximidamide
CID 122096884
N'-tert-butylazocane-1-carboximidamide
CID 62361042
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
N'-(2-methoxy-3,3-dimethylbutyl)piperidine-1-carboximidamide
CID 111757989
N'-[4-[methyl(propan-2-yl)amino]butyl]azepane-1-carboximidamide;hydroiodide
CID 86779285
N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]piperidine-1-carboximidamide
CID 75494021
N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-2-methylpropanamide
CID 109467785

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide?
The IUPAC name of N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide (CID 120679810) is N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide.
What is the SMILES notation for N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide?
The canonical SMILES for N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide is C#CC(/N=C(\N)N1CCCCCC1)C(C)C.
What is the InChIKey of N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide?
The InChIKey is TWDFHABVNFWHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-12(11(2)3)15-13(14)16-9-7-5-6-8-10-16/h1,11-12H,5-10H2,2-3H3,(H2,14,15).
What are the key properties of N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide?
N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide has a molecular weight of 221.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylpent-1-yn-3-yl)azepane-1-carboximidamide is sourced from PubChem (CID 120679810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).