N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide

C15H29N3O2 — CID 99849009

IUPACN'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide
SMILESN/C(=N\CCCOC[C@H]1CCOC1)N1CCCCCC1
InChIInChI=1S/C15H29N3O2/c16-15(18-8-3-1-2-4-9-18)17-7-5-10-19-12-14-6-11-20-13-14/h14H,1-13H2,(H2,16,17)/t14-/m1/s1
InChIKeyFINPWUPLQCRPBB-CQSZACIVSA-N
MW283.42 g/mol
LogP1.62
Rot. Bonds6

About N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide

N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide (PubChem CID 99849009) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide
PubChem CID99849009
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC NameN'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide
SMILESN/C(=N\CCCOC[C@H]1CCOC1)N1CCCCCC1
InChIInChI=1S/C15H29N3O2/c16-15(18-8-3-1-2-4-9-18)17-7-5-10-19-12-14-6-11-20-13-14/h14H,1-13H2,(H2,16,17)/t14-/m1/s1
InChIKeyFINPWUPLQCRPBB-CQSZACIVSA-N
XLogP1.62
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-N'-[3-(oxan-4-ylmethoxy)propyl]piperidine-1-carboximidamide
CID 111818472
N'-[3-(2-hydroxyethoxy)propyl]piperidine-1-carboximidamide
CID 110018616
tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111818504
N'-(3-butoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 111025862
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111646797
1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818576
N'-(4-cyclopentylbutyl)piperidine-1-carboximidamide
CID 111814768
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111646457
ethyl 4-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111775236
N'-(oxolan-3-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 119118475
1-(4-methylphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111818603

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide?
The IUPAC name of N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide (CID 99849009) is N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide is N/C(=N\CCCOC[C@H]1CCOC1)N1CCCCCC1.
What is the InChIKey of N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide?
The InChIKey is FINPWUPLQCRPBB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H29N3O2/c16-15(18-8-3-1-2-4-9-18)17-7-5-10-19-12-14-6-11-20-13-14/h14H,1-13H2,(H2,16,17)/t14-/m1/s1.
What are the key properties of N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide?
N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide has a molecular weight of 283.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide is sourced from PubChem (CID 99849009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).