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

C24H25N4O3P — CID 86645781

IUPACtert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)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
LogP2.82
Rot. Bonds4

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

tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate (PubChem CID 86645781) has the molecular formula C24H25N4O3P and a molecular weight of 448.46 g/mol. Its IUPAC name is tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate
PubChem CID86645781
Molecular FormulaC24H25N4O3P
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Nametert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)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
XLogP2.82
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

tert-butyl N-[N-(6-diphenylphosphanylpyridine-2-carbonyl)carbamimidoyl]carbamate
CID 141234535
tert-butyl N-[amino-(benzylcarbamoylamino)methylidene]carbamate
CID 72985780
tert-butyl N-[amino-[(6-hydroxy-3-isocyano-2-phenoxybenzoyl)amino]methylidene]carbamate
CID 158110377
N,N-diethylethanamine;5-[[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 16754020
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
CID 123430572
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate
CID 102349564
tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 118797058
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate (CID 86645781) is tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]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-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate?
tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate has a molecular weight of 448.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[(6-diphenylphosphanylpyridine-2-carbonyl)amino]methylidene]carbamate is sourced from PubChem (CID 86645781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).