N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide

C25H28IN2O2- — CID 176982197

IUPACN-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide
SMILESC=CC(=O)Nc1cccc(C[I-]C#CC(=O)Nc2ccccc2C(C)C)c1C(C)C
InChIInChI=1S/C25H28IN2O2/c1-6-23(29)28-22-13-9-10-19(25(22)18(4)5)16-26-15-14-24(30)27-21-12-8-7-11-20(21)17(2)3/h6-13,17-18H,1,16H2,2-5H3,(H,27,30)(H,28,29)/q-1
InChIKeyRPPWUFLVNKXIJL-UHFFFAOYSA-N
MW515.42 g/mol
LogP2.25
Rot. Bonds7

About N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide

N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide (PubChem CID 176982197) has the molecular formula C25H28IN2O2- and a molecular weight of 515.42 g/mol. Its IUPAC name is N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide
PubChem CID176982197
Molecular FormulaC25H28IN2O2-
Molecular Weight515.42 g/mol
Exact Mass515.12
IUPAC NameN-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide
SMILESC=CC(=O)Nc1cccc(C[I-]C#CC(=O)Nc2ccccc2C(C)C)c1C(C)C
InChIInChI=1S/C25H28IN2O2/c1-6-23(29)28-22-13-9-10-19(25(22)18(4)5)16-26-15-14-24(30)27-21-12-8-7-11-20(21)17(2)3/h6-13,17-18H,1,16H2,2-5H3,(H,27,30)(H,28,29)/q-1
InChIKeyRPPWUFLVNKXIJL-UHFFFAOYSA-N
XLogP2.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide?
The IUPAC name of N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide (CID 176982197) is N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide.
What is the SMILES notation for N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide?
The canonical SMILES for N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide is C=CC(=O)Nc1cccc(C[I-]C#CC(=O)Nc2ccccc2C(C)C)c1C(C)C.
What is the InChIKey of N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide?
The InChIKey is RPPWUFLVNKXIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN2O2/c1-6-23(29)28-22-13-9-10-19(25(22)18(4)5)16-26-15-14-24(30)27-21-12-8-7-11-20(21)17(2)3/h6-13,17-18H,1,16H2,2-5H3,(H,27,30)(H,28,29)/q-1.
What are the key properties of N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide?
N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide has a molecular weight of 515.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylphenyl)-3-[[2-propan-2-yl-3-(prop-2-enoylamino)phenyl]methyliodanuidyl]prop-2-ynamide is sourced from PubChem (CID 176982197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).