2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

C20H30F3N5O2 — CID 109377813

IUPAC2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H30F3N5O2/c1-4-24-19(28-11-9-27(10-12-28)15(2)20(21,22)23)26-14-18(29)25-13-16-5-7-17(30-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyQODDZEZIFPWIIL-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.85
Rot. Bonds7

About 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 109377813) has the molecular formula C20H30F3N5O2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID109377813
Molecular FormulaC20H30F3N5O2
Molecular Weight429.49 g/mol
Exact Mass429.24
IUPAC Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C20H30F3N5O2/c1-4-24-19(28-11-9-27(10-12-28)15(2)20(21,22)23)26-14-18(29)25-13-16-5-7-17(30-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyQODDZEZIFPWIIL-UHFFFAOYSA-N
XLogP1.85
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.85
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-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109379334
ethyl 4-[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164794
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110959630
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379464
2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111290890
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377233
methyl N-[4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]carbamate
CID 109377765
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377215
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 109376405
methyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109377662
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377140

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 109377813) is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is QODDZEZIFPWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N5O2/c1-4-24-19(28-11-9-27(10-12-28)15(2)20(21,22)23)26-14-18(29)25-13-16-5-7-17(30-3)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 429.49 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 109377813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).