tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate

C24H25N4O3P — CID 141234535

IUPACtert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H25N4O3P/c1-24(2,3)31-23(30)28-22(25)27-21(29)19-15-10-16-20(26-19)32(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-16H,1-3H3,(H3,25,27,28,29,30)
InChIKeyYRHSBLOBLGUCPU-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate

tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate (PubChem CID 141234535) has the molecular formula C24H25N4O3P and a molecular weight of 448.46 g/mol. Its IUPAC name is tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate
PubChem CID141234535
Molecular FormulaC24H25N4O3P
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Nametert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H25N4O3P/c1-24(2,3)31-23(30)28-22(25)27-21(29)19-15-10-16-20(26-19)32(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-16H,1-3H3,(H3,25,27,28,29,30)
InChIKeyYRHSBLOBLGUCPU-UHFFFAOYSA-N
XLogP3.03
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate (CID 141234535) is tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate?
The InChIKey is YRHSBLOBLGUCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O3P/c1-24(2,3)31-23(30)28-22(25)27-21(29)19-15-10-16-20(26-19)32(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-16H,1-3H3,(H3,25,27,28,29,30).
What are the key properties of tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate?
tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate has a molecular weight of 448.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate is sourced from PubChem (CID 141234535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).