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

C24H35FN4O3 — CID 111302401

IUPACN-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H35FN4O3/c1-2-26-23(29-12-10-28(11-13-29)22(30)21-7-4-14-32-21)27-18-24(8-15-31-16-9-24)19-5-3-6-20(25)17-19/h3,5-6,17,21H,2,4,7-16,18H2,1H3,(H,26,27)
InChIKeyLZCHMPZQNUXQRD-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.16
Rot. Bonds5

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

N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302401) has the molecular formula C24H35FN4O3 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302401
Molecular FormulaC24H35FN4O3
Molecular Weight446.57 g/mol
Exact Mass446.27
IUPAC NameN-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H35FN4O3/c1-2-26-23(29-12-10-28(11-13-29)22(30)21-7-4-14-32-21)27-18-24(8-15-31-16-9-24)19-5-3-6-20(25)17-19/h3,5-6,17,21H,2,4,7-16,18H2,1H3,(H,26,27)
InChIKeyLZCHMPZQNUXQRD-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.16
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'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302768
N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300473
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119161331
4-acetyl-N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962375
N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300884
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111723771
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301462
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119156864
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302401) is N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is LZCHMPZQNUXQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O3/c1-2-26-23(29-12-10-28(11-13-29)22(30)21-7-4-14-32-21)27-18-24(8-15-31-16-9-24)19-5-3-6-20(25)17-19/h3,5-6,17,21H,2,4,7-16,18H2,1H3,(H,26,27).
What are the key properties of N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 446.57 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).