N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide

C22H31N3O2 — CID 110056980

IUPACN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCC(C)N/C(=N\CCc1ccco1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H31N3O2/c1-3-18(2)24-22(23-14-11-19-10-7-17-26-19)25-15-12-21(13-16-25)27-20-8-5-4-6-9-20/h4-10,17-18,21H,3,11-16H2,1-2H3,(H,23,24)
InChIKeyLQQHMBGDJBRACY-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.11
Rot. Bonds7

About N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide

N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 110056980) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID110056980
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCC(C)N/C(=N\CCc1ccco1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C22H31N3O2/c1-3-18(2)24-22(23-14-11-19-10-7-17-26-19)25-15-12-21(13-16-25)27-20-8-5-4-6-9-20/h4-10,17-18,21H,3,11-16H2,1-2H3,(H,23,24)
InChIKeyLQQHMBGDJBRACY-UHFFFAOYSA-N
XLogP4.11
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.11
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

ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 110053296
N-ethyl-N'-(furan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427617
N'-[2-(furan-2-yl)ethyl]-4-hydroxy-N-propan-2-ylpiperidine-1-carboximidamide;hydroiodide
CID 119139978
N'-[2-(furan-2-yl)ethyl]-4-methyl-N-propan-2-ylpiperidine-1-carboximidamide;hydroiodide
CID 119139910
4-ethoxy-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 111958661
N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)pyrrolidine-1-carboximidamide
CID 111493000
N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109426535
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
CID 110053744
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427919
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N-ethyl-4-phenoxy-N'-(2-thiophen-2-ylethyl)piperidine-1-carboximidamide
CID 109426946

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide (CID 110056980) is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide is CCC(C)N/C(=N\CCc1ccco1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is LQQHMBGDJBRACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-18(2)24-22(23-14-11-19-10-7-17-26-19)25-15-12-21(13-16-25)27-20-8-5-4-6-9-20/h4-10,17-18,21H,3,11-16H2,1-2H3,(H,23,24).
What are the key properties of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 369.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 110056980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).