N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide

C26H34FN5O — CID 22388644

IUPACN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1C(=N/c1ccc(F)cc1)/N=C(\NN1CCOCC1)N1CCCCC1C
InChIInChI=1S/C26H34FN5O/c1-19-7-6-8-20(2)24(19)25(28-23-12-10-22(27)11-13-23)29-26(30-31-15-17-33-18-16-31)32-14-5-4-9-21(32)3/h6-8,10-13,21H,4-5,9,14-18H2,1-3H3,(H,28,29,30)
InChIKeyDIUANMQZCDKPHM-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.59
Rot. Bonds3

About N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide

N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide (PubChem CID 22388644) has the molecular formula C26H34FN5O and a molecular weight of 451.59 g/mol. Its IUPAC name is N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide
PubChem CID22388644
Molecular FormulaC26H34FN5O
Molecular Weight451.59 g/mol
Exact Mass451.27
IUPAC NameN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide
SMILESCc1cccc(C)c1C(=N/c1ccc(F)cc1)/N=C(\NN1CCOCC1)N1CCCCC1C
InChIInChI=1S/C26H34FN5O/c1-19-7-6-8-20(2)24(19)25(28-23-12-10-22(27)11-13-23)29-26(30-31-15-17-33-18-16-31)32-14-5-4-9-21(32)3/h6-8,10-13,21H,4-5,9,14-18H2,1-3H3,(H,28,29,30)
InChIKeyDIUANMQZCDKPHM-UHFFFAOYSA-N
XLogP4.59
TPSA52.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide?
The IUPAC name of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide (CID 22388644) is N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide is Cc1cccc(C)c1C(=N/c1ccc(F)cc1)/N=C(\NN1CCOCC1)N1CCCCC1C.
What is the InChIKey of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide?
The InChIKey is DIUANMQZCDKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-19-7-6-8-20(2)24(19)25(28-23-12-10-22(27)11-13-23)29-26(30-31-15-17-33-18-16-31)32-14-5-4-9-21(32)3/h6-8,10-13,21H,4-5,9,14-18H2,1-3H3,(H,28,29,30).
What are the key properties of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide?
N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide has a molecular weight of 451.59 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-2-methyl-N-morpholin-4-ylpiperidine-1-carboximidamide is sourced from PubChem (CID 22388644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).