N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C21H31FN4O2 — CID 111302895

IUPACN-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H31FN4O2/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18/h6-9,18H,4-5,10-15H2,1-3H3,(H,23,24)
InChIKeyLRXJWLLRQGNFQB-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.00
Rot. Bonds4

About N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302895) has the molecular formula C21H31FN4O2 and a molecular weight of 390.50 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302895
Molecular FormulaC21H31FN4O2
Molecular Weight390.50 g/mol
Exact Mass390.24
IUPAC NameN-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H31FN4O2/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18/h6-9,18H,4-5,10-15H2,1-3H3,(H,23,24)
InChIKeyLRXJWLLRQGNFQB-UHFFFAOYSA-N
XLogP2.00
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.00
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-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300816
N'-methyl-N-[2-methyl-2-(3-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302160
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302159
N-(4-fluorophenyl)-2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111302752
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119139679
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111302233
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300974
N-[2-(2-fluorophenyl)-2-methylpropyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60614643
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302895) is N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is LRXJWLLRQGNFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O2/c1-21(2,16-6-8-17(22)9-7-16)15-24-20(23-3)26-12-10-25(11-13-26)19(27)18-5-4-14-28-18/h6-9,18H,4-5,10-15H2,1-3H3,(H,23,24).
What are the key properties of N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 390.50 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).