N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H29F3N4O2 — CID 109377215

IUPACN-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)cc1O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2/c1-4-23-18(24-8-7-15-5-6-16(28-3)13-17(15)27)26-11-9-25(10-12-26)14(2)19(20,21)22/h5-6,13-14,27H,4,7-12H2,1-3H3,(H,23,24)
InChIKeyYPYGWPXCQWSGQJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.48
Rot. Bonds6

About N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377215) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377215
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC NameN-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)cc1O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2/c1-4-23-18(24-8-7-15-5-6-16(28-3)13-17(15)27)26-11-9-25(10-12-26)14(2)19(20,21)22/h5-6,13-14,27H,4,7-12H2,1-3H3,(H,23,24)
InChIKeyYPYGWPXCQWSGQJ-UHFFFAOYSA-N
XLogP2.48
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
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-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377233
N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378435
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109377813
N-ethyl-N'-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377293
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377208
N-ethyl-N'-(2-pyridin-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376386
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378337
N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376344
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379464
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376820

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377215) is N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCc1ccc(OC)cc1O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YPYGWPXCQWSGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-4-23-18(24-8-7-15-5-6-16(28-3)13-17(15)27)26-11-9-25(10-12-26)14(2)19(20,21)22/h5-6,13-14,27H,4,7-12H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 402.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).