N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide

C15H30N4O — CID 86779288

IUPACN'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide
SMILESCOCCN1CCCC1C/N=C(\N)N1CCCCCC1
InChIInChI=1S/C15H30N4O/c1-20-12-11-18-10-6-7-14(18)13-17-15(16)19-8-4-2-3-5-9-19/h14H,2-13H2,1H3,(H2,16,17)
InChIKeyMFKJBWPMPLBLCL-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.29
Rot. Bonds5

About N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide

N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide (PubChem CID 86779288) has the molecular formula C15H30N4O and a molecular weight of 282.43 g/mol. Its IUPAC name is N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide
PubChem CID86779288
Molecular FormulaC15H30N4O
Molecular Weight282.43 g/mol
Exact Mass282.24
IUPAC NameN'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide
SMILESCOCCN1CCCC1C/N=C(\N)N1CCCCCC1
InChIInChI=1S/C15H30N4O/c1-20-12-11-18-10-6-7-14(18)13-17-15(16)19-8-4-2-3-5-9-19/h14H,2-13H2,1H3,(H2,16,17)
InChIKeyMFKJBWPMPLBLCL-UHFFFAOYSA-N
XLogP1.29
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-methylmorpholin-4-yl)propyl]azepane-1-carboximidamide
CID 86779265
N'-methyl-8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidamide
CID 177162495
1-[[1-(2-Methoxyethyl)pyrrolidin-2-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 75494016
1-[[1-(2-Methoxyethyl)pyrrolidin-2-yl]methyl]-2,3-dimethylguanidine
CID 75494017
1-Butyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1,2-dimethylguanidine
CID 75533319
1-(2-Methoxyethyl)-5-propyl-4,5-dihydroimidazol-2-amine
CID 79504639
5-Heptyl-1-(2-methoxyethyl)-4,5-dihydroimidazol-2-amine
CID 79504786
1-(2-Methoxyethyl)-5-pentyl-4,5-dihydroimidazol-2-amine
CID 79504938
1-(2-Methoxyethyl)-9-propyl-1,3,9-triazaspiro[4.6]undec-2-en-2-amine
CID 79504939
1-(2-Methoxyethyl)-9-methyl-1,3,9-triazaspiro[4.6]undec-2-en-2-amine
CID 79505083
9-Ethyl-1-(2-methoxyethyl)-1,3,9-triazaspiro[4.6]undec-2-en-2-amine
CID 79505306
1-(2-Methoxyethyl)-9-propan-2-yl-1,3,9-triazaspiro[4.6]undec-2-en-2-amine
CID 79505376

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide (CID 86779288) is N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide is COCCN1CCCC1C/N=C(\N)N1CCCCCC1.
What is the InChIKey of N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide?
The InChIKey is MFKJBWPMPLBLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O/c1-20-12-11-18-10-6-7-14(18)13-17-15(16)19-8-4-2-3-5-9-19/h14H,2-13H2,1H3,(H2,16,17).
What are the key properties of N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide?
N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide has a molecular weight of 282.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]azepane-1-carboximidamide is sourced from PubChem (CID 86779288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).