N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide

C18H34N4O — CID 119143124

IUPACN-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCCO1)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C18H34N4O/c1-2-19-18(20-14-17-8-4-7-13-23-17)22-12-9-16(15-22)21-10-5-3-6-11-21/h16-17H,2-15H2,1H3,(H,19,20)
InChIKeyMDHFXSOEJMAFSS-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.08
Rot. Bonds4

About N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide

N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide (PubChem CID 119143124) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
PubChem CID119143124
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC NameN-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCCO1)N1CCC(N2CCCCC2)C1
InChIInChI=1S/C18H34N4O/c1-2-19-18(20-14-17-8-4-7-13-23-17)22-12-9-16(15-22)21-10-5-3-6-11-21/h16-17H,2-15H2,1H3,(H,19,20)
InChIKeyMDHFXSOEJMAFSS-UHFFFAOYSA-N
XLogP2.08
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.08
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-ethyl-3-morpholin-4-yl-N'-(oxan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 119142705
N-ethyl-N'-(oxolan-3-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143133
N'-(cyclohex-3-en-1-ylmethyl)-N-ethyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143218
N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726891
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449968
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040694
N-ethyl-3-(4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111731155
N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119158479
N-ethyl-N'-(2-methyl-3-piperidin-1-ylpropyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728332
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-3-pyrrolidin-1-ylpyrrolidine-1-carboximidamide
CID 109395042
N-ethyl-3-morpholin-4-yl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 119156119
N-[2-(furan-2-yl)ethyl]-3-morpholin-4-yl-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110054873

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide (CID 119143124) is N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCCCO1)N1CCC(N2CCCCC2)C1.
What is the InChIKey of N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
The InChIKey is MDHFXSOEJMAFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O/c1-2-19-18(20-14-17-8-4-7-13-23-17)22-12-9-16(15-22)21-10-5-3-6-11-21/h16-17H,2-15H2,1H3,(H,19,20).
What are the key properties of N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide?
N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide has a molecular weight of 322.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(oxan-2-ylmethyl)-3-piperidin-1-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119143124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).