N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide

C20H31N5O2 — CID 110053744

IUPACN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCC(C)N/C(=N\CCc1ccco1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C20H31N5O2/c1-4-16(2)22-20(21-8-7-19-6-5-13-26-19)25-11-9-24(10-12-25)15-18-14-17(3)27-23-18/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,21,22)
InChIKeyHLJOFNLHLRYNKK-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.68
Rot. Bonds7

About N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide

N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 110053744) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID110053744
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCC(C)N/C(=N\CCc1ccco1)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C20H31N5O2/c1-4-16(2)22-20(21-8-7-19-6-5-13-26-19)25-11-9-24(10-12-25)15-18-14-17(3)27-23-18/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,21,22)
InChIKeyHLJOFNLHLRYNKK-UHFFFAOYSA-N
XLogP2.68
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.68
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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Launch Full Analysis

Related Compounds

N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide
CID 110053750
N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-phenylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110053749
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carboximidamide
CID 110058104
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 110053296
N-butan-2-yl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110021264
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]-4-phenoxypiperidine-1-carboximidamide
CID 110056980
N-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110057765
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 110057009
N'-[2-(furan-2-yl)ethyl]-N-propan-2-yl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119139902
2-[4-[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366625
N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)pyrrolidine-1-carboximidamide
CID 111493000

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide (CID 110053744) is N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide is CCC(C)N/C(=N\CCc1ccco1)N1CCN(Cc2cc(C)on2)CC1.
What is the InChIKey of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is HLJOFNLHLRYNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-4-16(2)22-20(21-8-7-19-6-5-13-26-19)25-11-9-24(10-12-25)15-18-14-17(3)27-23-18/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,21,22).
What are the key properties of N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide?
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 373.50 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110053744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).