tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)

C15H23Cl2N2O2Sm — CID 177207292

IUPACtert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
SMILESClc1cccc(Cl)n1.[CH2-]CN(C[CH2-])C(=O)OC(C)(C)C.[CH3-].[Sm+3]
InChIInChI=1S/C9H17NO2.C5H3Cl2N.CH3.Sm/c1-6-10(7-2)8(11)12-9(3,4)5;6-4-2-1-3-5(7)8-4;;/h1-2,6-7H2,3-5H3;1-3H;1H3;/q-2;;-1;+3
InChIKeyCIYJCRVCTBRCMO-UHFFFAOYSA-N
MW484.63 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)

tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+) (PubChem CID 177207292) has the molecular formula C15H23Cl2N2O2Sm and a molecular weight of 484.63 g/mol. Its IUPAC name is tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+).

Molecular Properties

Compound Nametert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
PubChem CID177207292
Molecular FormulaC15H23Cl2N2O2Sm
Molecular Weight484.63 g/mol
Exact Mass485.03
IUPAC Nametert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)
SMILESClc1cccc(Cl)n1.[CH2-]CN(C[CH2-])C(=O)OC(C)(C)C.[CH3-].[Sm+3]
InChIInChI=1S/C9H17NO2.C5H3Cl2N.CH3.Sm/c1-6-10(7-2)8(11)12-9(3,4)5;6-4-2-1-3-5(7)8-4;;/h1-2,6-7H2,3-5H3;1-3H;1H3;/q-2;;-1;+3
InChIKeyCIYJCRVCTBRCMO-UHFFFAOYSA-N
XLogP4.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-(6-chloro-2-pyridinyl)-N-(1-hydroxypropan-2-yl)carbamate
CID 87687103
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl 2-(6-chloro-2-pyridinyl)propanoate
CID 129317588
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl (6-chloro-2-pyridinyl) carbonate
CID 45073312
tert-butyl N-[(6-chloro-2-pyridinyl)-methylamino]carbamate
CID 20624478
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
tert-butyl N-(6-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58402559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)?
The IUPAC name of tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+) (CID 177207292) is tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+).
What is the SMILES notation for tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)?
The canonical SMILES for tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+) is Clc1cccc(Cl)n1.[CH2-]CN(C[CH2-])C(=O)OC(C)(C)C.[CH3-].[Sm+3].
What is the InChIKey of tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)?
The InChIKey is CIYJCRVCTBRCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C5H3Cl2N.CH3.Sm/c1-6-10(7-2)8(11)12-9(3,4)5;6-4-2-1-3-5(7)8-4;;/h1-2,6-7H2,3-5H3;1-3H;1H3;/q-2;;-1;+3.
What are the key properties of tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+)?
tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+) has a molecular weight of 484.63 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-di(ethyl)carbamate;carbanide;2,6-dichloropyridine;samarium(3+) is sourced from PubChem (CID 177207292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).