methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate

C17H20IN2O2P — CID 135065000

IUPACmethyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate
SMILESCOC(=O)N=P(NC(C)C)(c1ccccc1)c1ccccc1I
InChIInChI=1S/C17H20IN2O2P/c1-13(2)19-23(20-17(21)22-3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)18/h4-13,19H,1-3H3
InChIKeyJAHLVDZICFJAEA-UHFFFAOYSA-N
MW442.24 g/mol
LogP4.12
Rot. Bonds4

About methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate

methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate (PubChem CID 135065000) has the molecular formula C17H20IN2O2P and a molecular weight of 442.24 g/mol. Its IUPAC name is methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate
PubChem CID135065000
Molecular FormulaC17H20IN2O2P
Molecular Weight442.24 g/mol
Exact Mass442.03
IUPAC Namemethyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate
SMILESCOC(=O)N=P(NC(C)C)(c1ccccc1)c1ccccc1I
InChIInChI=1S/C17H20IN2O2P/c1-13(2)19-23(20-17(21)22-3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)18/h4-13,19H,1-3H3
InChIKeyJAHLVDZICFJAEA-UHFFFAOYSA-N
XLogP4.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl N-[phenyl-(propan-2-ylamino)-(2-prop-2-enylphenyl)-λ5-phosphanylidene]carbamate
CID 135065504
methyl N-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-diphenyl-λ5-phosphanylidene]carbamate
CID 101093599
lithium 2-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]-1,2-diphenylethanolate
CID 101070218
(2-iodophenyl) methyl carbonate
CID 102340361
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
2-[(triphenyl-λ5-phosphanylidene)amino]propanoic acid
CID 134884381
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
dimethyl (2S)-2-[(1R)-1-[methoxycarbonylimino(diphenyl)-λ5-phosphanyl]propyl]butanedioate
CID 101093596
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
(2S)-1-dimethoxyphosphoryl-2-phenylpropan-1-one
CID 125471813
methyl (2R)-2-diphenylphosphoryl-2-hydroxyacetate
CID 819526
2-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 69037711

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
The IUPAC name of methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate (CID 135065000) is methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate.
What is the SMILES notation for methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
The canonical SMILES for methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate is COC(=O)N=P(NC(C)C)(c1ccccc1)c1ccccc1I.
What is the InChIKey of methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
The InChIKey is JAHLVDZICFJAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN2O2P/c1-13(2)19-23(20-17(21)22-3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)18/h4-13,19H,1-3H3.
What are the key properties of methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate has a molecular weight of 442.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-iodophenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate is sourced from PubChem (CID 135065000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).