3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide

C27H28N2 — CID 20660785

IUPAC3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide
SMILESCc1cc(C)c(/N=C(\C#Cc2ccccc2)Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H28N2/c1-18-14-20(3)26(21(4)15-18)28-25(13-12-24-10-8-7-9-11-24)29-27-22(5)16-19(2)17-23(27)6/h7-11,14-17H,1-6H3,(H,28,29)
InChIKeyZCKIJXUACFTDDW-UHFFFAOYSA-N
MW380.54 g/mol
LogP6.73
Rot. Bonds2

About 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide

3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide (PubChem CID 20660785) has the molecular formula C27H28N2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide.

Molecular Properties

Compound Name3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide
PubChem CID20660785
Molecular FormulaC27H28N2
Molecular Weight380.54 g/mol
Exact Mass380.23
IUPAC Name3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide
SMILESCc1cc(C)c(/N=C(\C#Cc2ccccc2)Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H28N2/c1-18-14-20(3)26(21(4)15-18)28-25(13-12-24-10-8-7-9-11-24)29-27-22(5)16-19(2)17-23(27)6/h7-11,14-17H,1-6H3,(H,28,29)
InChIKeyZCKIJXUACFTDDW-UHFFFAOYSA-N
XLogP6.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-N,1-N',2-N,2-N'-tetrakis(2,4,6-trimethylphenyl)ethanediimidamide
CID 5246161
N,N'-bis(2-methylphenyl)-3-phenylprop-2-ynimidamide
CID 122216328
4-phenyl-N,N'-bis(2,4,6-trimethylphenyl)piperazine-1-carboximidamide
CID 4125324
3,5-dimethyl-N,N'-bis(2,4,6-trimethylphenyl)benzenecarboximidamide
CID 102233821
N-(4-acetamido-3,5-dimethylphenyl)-3-phenylprop-2-ynamide
CID 75377163
(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
CID 12036892
4-benzoyl-N-(2,4,6-trimethylphenyl)benzamide
CID 684747
4-oxo-4-phenyl-N-(2,4,6-trimethylphenyl)butanamide
CID 78776242
1,2-diphenyl-N-(2,4,6-trimethylphenyl)ethanimine
CID 58339608
2-[(2,4,6-trimethylphenyl)carbamoyl]benzoic acid
CID 2249172
N,2,4,6-tetramethyl-N-(2-phenylethynyl)aniline
CID 177415515
N-(2,4,6-trimethylphenyl)propan-2-imine
CID 129229115

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide?
The IUPAC name of 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide (CID 20660785) is 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide.
What is the SMILES notation for 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide?
The canonical SMILES for 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide is Cc1cc(C)c(/N=C(\C#Cc2ccccc2)Nc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide?
The InChIKey is ZCKIJXUACFTDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2/c1-18-14-20(3)26(21(4)15-18)28-25(13-12-24-10-8-7-9-11-24)29-27-22(5)16-19(2)17-23(27)6/h7-11,14-17H,1-6H3,(H,28,29).
What are the key properties of 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide?
3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide has a molecular weight of 380.54 g/mol, XLogP of 6.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N,N'-bis(2,4,6-trimethylphenyl)prop-2-ynimidamide is sourced from PubChem (CID 20660785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).