N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C20H31F3N4O2 — CID 109379464

IUPACN-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H31F3N4O2/c1-4-24-19(27-11-9-26(10-12-27)16(2)20(21,22)23)25-15-17-5-7-18(8-6-17)29-14-13-28-3/h5-8,16H,4,9-15H2,1-3H3,(H,24,25)
InChIKeyXECWXOHCIUVYKK-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.75
Rot. Bonds8

About N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379464) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379464
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC NameN-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H31F3N4O2/c1-4-24-19(27-11-9-26(10-12-27)16(2)20(21,22)23)25-15-17-5-7-18(8-6-17)29-14-13-28-3/h5-8,16H,4,9-15H2,1-3H3,(H,24,25)
InChIKeyXECWXOHCIUVYKK-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.75
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

N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110955690
methyl N-[4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]carbamate
CID 109377765
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377140
4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109376832
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109377813
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376344
methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109377662
N'-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377803
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379179
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376820
N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955435

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379464) is N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(OCCOC)cc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is XECWXOHCIUVYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-4-24-19(27-11-9-26(10-12-27)16(2)20(21,22)23)25-15-17-5-7-18(8-6-17)29-14-13-28-3/h5-8,16H,4,9-15H2,1-3H3,(H,24,25).
What are the key properties of N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 416.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).