N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide

C13H28N4O — CID 104888677

IUPACN-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide
SMILESCCC1CCCCCN1/C(=N/CCCOC)NN
InChIInChI=1S/C13H28N4O/c1-3-12-8-5-4-6-10-17(12)13(16-14)15-9-7-11-18-2/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyKCVNGQZFWWJLCX-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.50
Rot. Bonds5

About N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide

N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide (PubChem CID 104888677) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide.

Molecular Properties

Compound NameN-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide
PubChem CID104888677
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC NameN-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide
SMILESCCC1CCCCCN1/C(=N/CCCOC)NN
InChIInChI=1S/C13H28N4O/c1-3-12-8-5-4-6-10-17(12)13(16-14)15-9-7-11-18-2/h12H,3-11,14H2,1-2H3,(H,15,16)
InChIKeyKCVNGQZFWWJLCX-UHFFFAOYSA-N
XLogP1.50
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-2-ethyl-N'-propylazepane-1-carboximidamide
CID 104888675
N-amino-N',2-dipropylpiperidine-1-carboximidamide
CID 104887900
N-amino-N'-(3-methoxypropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboximidamide
CID 104885426
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
N-amino-3-methoxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
CID 103542263
N-amino-N'-(3-methoxypropyl)-3-methylmorpholine-4-carboximidamide
CID 104883871
2-ethylazepane-1-carbohydrazide
CID 104691127
N-amino-N'-(3-ethoxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboximidamide
CID 104887886
2-ethyl-N-(methoxymethyl)piperidine-1-carboxamide
CID 108893599
N-amino-4-cyclopentyl-N'-(3-ethoxypropyl)piperazine-1-carboximidamide
CID 104884316
N-amino-3-ethyl-N'-(2-methoxyethyl)pyrrolidine-1-carboximidamide
CID 104888422
N-amino-N'-(3-methoxypropyl)-2,2-dimethylpyrrolidine-1-carboximidamide
CID 104885913

Frequently Asked Questions

What is the IUPAC name of N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide?
The IUPAC name of N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide (CID 104888677) is N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide.
What is the SMILES notation for N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide?
The canonical SMILES for N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide is CCC1CCCCCN1/C(=N/CCCOC)NN.
What is the InChIKey of N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide?
The InChIKey is KCVNGQZFWWJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-3-12-8-5-4-6-10-17(12)13(16-14)15-9-7-11-18-2/h12H,3-11,14H2,1-2H3,(H,15,16).
What are the key properties of N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide?
N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide has a molecular weight of 256.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2-ethyl-N'-(3-methoxypropyl)azepane-1-carboximidamide is sourced from PubChem (CID 104888677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).