N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide

C22H33N5O2 — CID 110059638

IUPACN-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide
SMILESCC1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1n1ccnc1
InChIInChI=1S/C22H33N5O2/c1-18-8-11-26(16-21(18)27-12-10-23-17-27)22(24-9-7-19-6-4-14-28-19)25-15-20-5-2-3-13-29-20/h4,6,10,12,14,17-18,20-21H,2-3,5,7-9,11,13,15-16H2,1H3,(H,24,25)
InChIKeyUVXPUIAVIKVACJ-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.12
Rot. Bonds6

About N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide

N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide (PubChem CID 110059638) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide
PubChem CID110059638
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide
SMILESCC1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1n1ccnc1
InChIInChI=1S/C22H33N5O2/c1-18-8-11-26(16-21(18)27-12-10-23-17-27)22(24-9-7-19-6-4-14-28-19)25-15-20-5-2-3-13-29-20/h4,6,10,12,14,17-18,20-21H,2-3,5,7-9,11,13,15-16H2,1H3,(H,24,25)
InChIKeyUVXPUIAVIKVACJ-UHFFFAOYSA-N
XLogP3.12
TPSA67.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxolan-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110059605
N'-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N-(2-phenylethyl)piperidine-1-carboximidamide;hydroiodide
CID 110059617
1-cyclopropyl-N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 110060648
N-[2-(furan-2-yl)ethyl]-4-(oxan-2-ylmethoxy)-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide
CID 110057122
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056230
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056386
tert-butyl N-[1-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 110055412
N-[2-(furan-2-yl)ethyl]-3-morpholin-4-yl-N'-(oxolan-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110054873
ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 110053364
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 110057383
N-[2-(furan-2-yl)ethyl]-N'-(oxan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 110053521
N'-(cyclohexylmethyl)-N-[2-(furan-2-yl)ethyl]-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide
CID 110057376

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
The IUPAC name of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide (CID 110059638) is N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide.
What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
The canonical SMILES for N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide is CC1CCN(/C(=N/CC2CCCCO2)NCCc2ccco2)CC1n1ccnc1.
What is the InChIKey of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
The InChIKey is UVXPUIAVIKVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-18-8-11-26(16-21(18)27-12-10-23-17-27)22(24-9-7-19-6-4-14-28-19)25-15-20-5-2-3-13-29-20/h4,6,10,12,14,17-18,20-21H,2-3,5,7-9,11,13,15-16H2,1H3,(H,24,25).
What are the key properties of N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide?
N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)ethyl]-3-imidazol-1-yl-4-methyl-N'-(oxan-2-ylmethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 110059638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).