N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C22H34FN5O2 — CID 111300473

IUPACN'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34FN5O2/c1-4-24-22(25-16-19(26(2)3)17-7-5-8-18(23)15-17)28-12-10-27(11-13-28)21(29)20-9-6-14-30-20/h5,7-8,15,19-20H,4,6,9-14,16H2,1-3H3,(H,24,25)
InChIKeyWNUBJCOGYYXHML-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.72
Rot. Bonds6

About N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300473) has the molecular formula C22H34FN5O2 and a molecular weight of 419.55 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300473
Molecular FormulaC22H34FN5O2
Molecular Weight419.55 g/mol
Exact Mass419.27
IUPAC NameN'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(c1cccc(F)c1)N(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34FN5O2/c1-4-24-22(25-16-19(26(2)3)17-7-5-8-18(23)15-17)28-12-10-27(11-13-28)21(29)20-9-6-14-30-20/h5,7-8,15,19-20H,4,6,9-14,16H2,1-3H3,(H,24,25)
InChIKeyWNUBJCOGYYXHML-UHFFFAOYSA-N
XLogP1.72
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N'-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301638
(3R)-N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551390
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300743
N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300260
N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302401
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111984313
N-ethyl-N'-(2-ethylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111984312
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301462
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300473) is N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CC(c1cccc(F)c1)N(C)C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is WNUBJCOGYYXHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O2/c1-4-24-22(25-16-19(26(2)3)17-7-5-8-18(23)15-17)28-12-10-27(11-13-28)21(29)20-9-6-14-30-20/h5,7-8,15,19-20H,4,6,9-14,16H2,1-3H3,(H,24,25).
What are the key properties of N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 419.55 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).