N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide

C14H28N4 — CID 86779268

IUPACN'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide
SMILESN/C(=N\CCCN1CCCC1)N1CCCCCC1
InChIInChI=1S/C14H28N4/c15-14(18-12-3-1-2-4-13-18)16-8-7-11-17-9-5-6-10-17/h1-13H2,(H2,15,16)
InChIKeyMXZCEVDQTRQLDF-UHFFFAOYSA-N
MW252.41 g/mol
LogP1.66
Rot. Bonds4

About N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide

N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide (PubChem CID 86779268) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide
PubChem CID86779268
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC NameN'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide
SMILESN/C(=N\CCCN1CCCC1)N1CCCCCC1
InChIInChI=1S/C14H28N4/c15-14(18-12-3-1-2-4-13-18)16-8-7-11-17-9-5-6-10-17/h1-13H2,(H2,15,16)
InChIKeyMXZCEVDQTRQLDF-UHFFFAOYSA-N
XLogP1.66
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.66
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'}

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Related Compounds

N'-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111034812
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'-(5-piperidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111809661
N'-(4-pyrrolidin-1-ylbutyl)morpholine-4-carboximidamide;hydroiodide
CID 111059740
4-methyl-N'-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide
CID 110920130
N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 111091688
4-(4-fluorophenyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111059813
N'-[3-(dimethylamino)propyl]piperidine-1-carboximidamide
CID 111023941
N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111091687
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperidine-1-carboximidamide
CID 111069694
N'-propylazocane-1-carboximidamide
CID 62361040

Frequently Asked Questions

What is the IUPAC name of N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide?
The IUPAC name of N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide (CID 86779268) is N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide.
What is the SMILES notation for N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide?
The canonical SMILES for N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide is N/C(=N\CCCN1CCCC1)N1CCCCCC1.
What is the InChIKey of N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide?
The InChIKey is MXZCEVDQTRQLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c15-14(18-12-3-1-2-4-13-18)16-8-7-11-17-9-5-6-10-17/h1-13H2,(H2,15,16).
What are the key properties of N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide?
N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide has a molecular weight of 252.41 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide is sourced from PubChem (CID 86779268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).