N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide

C29H33FN4O — CID 22388676

IUPACN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCOc1cccc(N/C(=N\C(=N/c2ccc(F)cc2)c2c(C)cccc2C)N2CCCCC2C)c1
InChIInChI=1S/C29H33FN4O/c1-20-9-7-10-21(2)27(20)28(31-24-16-14-23(30)15-17-24)33-29(34-18-6-5-11-22(34)3)32-25-12-8-13-26(19-25)35-4/h7-10,12-17,19,22H,5-6,11,18H2,1-4H3,(H,31,32,33)
InChIKeyUJYDINSPGMNWKN-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.87
Rot. Bonds4

About N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide

N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide (PubChem CID 22388676) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
PubChem CID22388676
Molecular FormulaC29H33FN4O
Molecular Weight472.61 g/mol
Exact Mass472.26
IUPAC NameN'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCOc1cccc(N/C(=N\C(=N/c2ccc(F)cc2)c2c(C)cccc2C)N2CCCCC2C)c1
InChIInChI=1S/C29H33FN4O/c1-20-9-7-10-21(2)27(20)28(31-24-16-14-23(30)15-17-24)33-29(34-18-6-5-11-22(34)3)32-25-12-8-13-26(19-25)35-4/h7-10,12-17,19,22H,5-6,11,18H2,1-4H3,(H,31,32,33)
InChIKeyUJYDINSPGMNWKN-UHFFFAOYSA-N
XLogP6.87
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide (CID 22388676) is N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide is COc1cccc(N/C(=N\C(=N/c2ccc(F)cc2)c2c(C)cccc2C)N2CCCCC2C)c1.
What is the InChIKey of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
The InChIKey is UJYDINSPGMNWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O/c1-20-9-7-10-21(2)27(20)28(31-24-16-14-23(30)15-17-24)33-29(34-18-6-5-11-22(34)3)32-25-12-8-13-26(19-25)35-4/h7-10,12-17,19,22H,5-6,11,18H2,1-4H3,(H,31,32,33).
What are the key properties of N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide?
N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide has a molecular weight of 472.61 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-(2,6-dimethylphenyl)-N-(4-fluorophenyl)carbonimidoyl]-N-(3-methoxyphenyl)-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 22388676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).