2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide

C20H29FN4 — CID 126490430

IUPAC2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide
SMILES[H]/N=C/N=C(\N)C(=C)N1CCC(Cc2ccc(F)cc2C(C)(C)C)CC1
InChIInChI=1S/C20H29FN4/c1-14(19(23)24-13-22)25-9-7-15(8-10-25)11-16-5-6-17(21)12-18(16)20(2,3)4/h5-6,12-13,15H,1,7-11H2,2-4H3,(H3,22,23,24)
InChIKeyMTXDQDSWXALDAJ-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.86
Rot. Bonds5

About 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide

2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide (PubChem CID 126490430) has the molecular formula C20H29FN4 and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide.

Molecular Properties

Compound Name2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide
PubChem CID126490430
Molecular FormulaC20H29FN4
Molecular Weight344.48 g/mol
Exact Mass344.24
IUPAC Name2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide
SMILES[H]/N=C/N=C(\N)C(=C)N1CCC(Cc2ccc(F)cc2C(C)(C)C)CC1
InChIInChI=1S/C20H29FN4/c1-14(19(23)24-13-22)25-9-7-15(8-10-25)11-16-5-6-17(21)12-18(16)20(2,3)4/h5-6,12-13,15H,1,7-11H2,2-4H3,(H3,22,23,24)
InChIKeyMTXDQDSWXALDAJ-UHFFFAOYSA-N
XLogP3.86
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[2-(2-tert-butyl-4-fluorophenyl)ethyl]-1-(3-methoxybuta-1,3-dien-2-yl)pyrrolidine
CID 126490336
1-[1-[1-[4-[2-(2-tert-butyl-4-fluorophenyl)ethyl]piperidin-1-yl]ethenyl]cyclopropyl]ethenol
CID 126490523
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
CID 126490745
tert-butyl N-[2-[4-[(2-tert-butylphenyl)methyl]piperidin-1-yl]prop-2-enoylamino]carbamate
CID 126490699
4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylic acid;4-hydroxybenzamide
CID 68975518
tert-butyl 4-[(2,4-difluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(2,4-difluorophenyl)methyl]piperidine-1-carboxylate
CID 159612931
bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate
CID 142757678
ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044997
2-bromo-1-(cyclopropylmethyl)-4-fluorobenzene
CID 165123188
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone
CID 126490335
1-[2-amino-3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 177190913

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide?
The IUPAC name of 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide (CID 126490430) is 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide.
What is the SMILES notation for 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide?
The canonical SMILES for 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide is [H]/N=C/N=C(\N)C(=C)N1CCC(Cc2ccc(F)cc2C(C)(C)C)CC1.
What is the InChIKey of 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide?
The InChIKey is MTXDQDSWXALDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4/c1-14(19(23)24-13-22)25-9-7-15(8-10-25)11-16-5-6-17(21)12-18(16)20(2,3)4/h5-6,12-13,15H,1,7-11H2,2-4H3,(H3,22,23,24).
What are the key properties of 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide?
2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide has a molecular weight of 344.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-tert-butyl-4-fluorophenyl)methyl]piperidin-1-yl]-N'-methanimidoylprop-2-enimidamide is sourced from PubChem (CID 126490430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).