N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C20H27F3N4O2 — CID 109378223

IUPACN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC#CCOc1cc(CN/C(=N/C)N2CCN(C(C)C(F)(F)F)CC2)ccc1OC
InChIInChI=1S/C20H27F3N4O2/c1-5-12-29-18-13-16(6-7-17(18)28-4)14-25-19(24-3)27-10-8-26(9-11-27)15(2)20(21,22)23/h1,6-7,13,15H,8-12,14H2,2-4H3,(H,24,25)
InChIKeyKKBAXFFCFLVWDJ-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.35
Rot. Bonds6

About N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378223) has the molecular formula C20H27F3N4O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378223
Molecular FormulaC20H27F3N4O2
Molecular Weight412.46 g/mol
Exact Mass412.21
IUPAC NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC#CCOc1cc(CN/C(=N/C)N2CCN(C(C)C(F)(F)F)CC2)ccc1OC
InChIInChI=1S/C20H27F3N4O2/c1-5-12-29-18-13-16(6-7-17(18)28-4)14-25-19(24-3)27-10-8-26(9-11-27)15(2)20(21,22)23/h1,6-7,13,15H,8-12,14H2,2-4H3,(H,24,25)
InChIKeyKKBAXFFCFLVWDJ-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376674
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739987
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002149
N-[(2-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378656
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109454214
N-tert-butyl-2-[[N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384754
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377140
N-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109379334
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856476

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378223) is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C#CCOc1cc(CN/C(=N/C)N2CCN(C(C)C(F)(F)F)CC2)ccc1OC.
What is the InChIKey of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is KKBAXFFCFLVWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O2/c1-5-12-29-18-13-16(6-7-17(18)28-4)14-25-19(24-3)27-10-8-26(9-11-27)15(2)20(21,22)23/h1,6-7,13,15H,8-12,14H2,2-4H3,(H,24,25).
What are the key properties of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 412.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).