N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide

C25H34N3P — CID 144761377

IUPACN-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide
SMILES[H]/N=C/N(/C(=N/[H])c1ccccc1C1(C)[C@@H](C)P1C)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H34N3P/c1-16(2)19-12-10-13-20(17(3)4)23(19)28(15-26)24(27)21-11-8-9-14-22(21)25(6)18(5)29(25)7/h8-18,26-27H,1-7H3/b26-15+,27-24+/t18-,25?,29?/m1/s1
InChIKeyYDXRZIHWQFOXGM-HDJYNAAJSA-N
MW407.54 g/mol
LogP7.10
Rot. Bonds6

About N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide

N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide (PubChem CID 144761377) has the molecular formula C25H34N3P and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide
PubChem CID144761377
Molecular FormulaC25H34N3P
Molecular Weight407.54 g/mol
Exact Mass407.25
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide
SMILES[H]/N=C/N(/C(=N/[H])c1ccccc1C1(C)[C@@H](C)P1C)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H34N3P/c1-16(2)19-12-10-13-20(17(3)4)23(19)28(15-26)24(27)21-11-8-9-14-22(21)25(6)18(5)29(25)7/h8-18,26-27H,1-7H3/b26-15+,27-24+/t18-,25?,29?/m1/s1
InChIKeyYDXRZIHWQFOXGM-HDJYNAAJSA-N
XLogP7.10
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 57.10
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide (CID 144761377) is N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide is [H]/N=C/N(/C(=N/[H])c1ccccc1C1(C)[C@@H](C)P1C)c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide?
The InChIKey is YDXRZIHWQFOXGM-HDJYNAAJSA-N. The full InChI is InChI=1S/C25H34N3P/c1-16(2)19-12-10-13-20(17(3)4)23(19)28(15-26)24(27)21-11-8-9-14-22(21)25(6)18(5)29(25)7/h8-18,26-27H,1-7H3/b26-15+,27-24+/t18-,25?,29?/m1/s1.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide?
N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide has a molecular weight of 407.54 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-N-methanimidoyl-2-[(3R)-1,2,3-trimethylphosphiran-2-yl]benzenecarboximidamide is sourced from PubChem (CID 144761377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).