4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide

C22H30N4O3 — CID 111167995

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCOc1ccc(C(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H30N4O3/c1-17(2)18-6-8-19(9-7-18)28-16-10-24-22(23-3)26-13-11-25(12-14-26)21(27)20-5-4-15-29-20/h4-9,15,17H,10-14,16H2,1-3H3,(H,23,24)
InChIKeyJNWMIMUVCLMBRR-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.82
Rot. Bonds6

About 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide

4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide (PubChem CID 111167995) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide
PubChem CID111167995
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCOc1ccc(C(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H30N4O3/c1-17(2)18-6-8-19(9-7-18)28-16-10-24-22(23-3)26-13-11-25(12-14-26)21(27)20-5-4-15-29-20/h4-9,15,17H,10-14,16H2,1-3H3,(H,23,24)
InChIKeyJNWMIMUVCLMBRR-UHFFFAOYSA-N
XLogP2.82
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(furan-2-carbonyl)-N-[3-(4-methoxyphenoxy)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111167107
N-[4-(4-fluorophenoxy)butyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166886
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252521
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111168861
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111168505
N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111166344
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
N-(3-cyclohexyloxypropyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111166877
methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111167646

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide (CID 111167995) is 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCOc1ccc(C(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide?
The InChIKey is JNWMIMUVCLMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-17(2)18-6-8-19(9-7-18)28-16-10-24-22(23-3)26-13-11-25(12-14-26)21(27)20-5-4-15-29-20/h4-9,15,17H,10-14,16H2,1-3H3,(H,23,24).
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide?
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide has a molecular weight of 398.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111167995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).