tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane

C25H45BN2O5 — CID 144630370

IUPACtert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane
SMILESCC.CC.CN(CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33BN2O5.2C2H6/c1-19(2,3)27-18(26)24(8)14-13-23-17(25)15-9-11-16(12-10-15)22-28-20(4,5)21(6,7)29-22;2*1-2/h9-12H,13-14H2,1-8H3,(H,23,25);2*1-2H3
InChIKeyXQXJVAOTDHBFEN-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane

tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane (PubChem CID 144630370) has the molecular formula C25H45BN2O5 and a molecular weight of 464.46 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane
PubChem CID144630370
Molecular FormulaC25H45BN2O5
Molecular Weight464.46 g/mol
Exact Mass464.34
IUPAC Nametert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane
SMILESCC.CC.CN(CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33BN2O5.2C2H6/c1-19(2,3)27-18(26)24(8)14-13-23-17(25)15-9-11-16(12-10-15)22-28-20(4,5)21(6,7)29-22;2*1-2/h9-12H,13-14H2,1-8H3,(H,23,25);2*1-2H3
InChIKeyXQXJVAOTDHBFEN-UHFFFAOYSA-N
XLogP4.63
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
CID 90175986
tert-butyl N-methyl-N-[(2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]carbamate
CID 67452101
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
tert-butyl N-methyl-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethylamino]ethyl]carbamate
CID 162438447
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
tert-butyl (2S)-2-[(4-tert-butylbenzoyl)amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 172766473
CID 159025030
CID 159025030
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
tert-butyl N-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 70646195
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate
CID 20806729
tert-butyl N-(2-aminoethyl)-N-methylcarbamate;4-iodo-N-[2-(methylamino)ethyl]benzamide
CID 68992634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane (CID 144630370) is tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane is CC.CC.CN(CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane?
The InChIKey is XQXJVAOTDHBFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O5.2C2H6/c1-19(2,3)27-18(26)24(8)14-13-23-17(25)15-9-11-16(12-10-15)22-28-20(4,5)21(6,7)29-22;2*1-2/h9-12H,13-14H2,1-8H3,(H,23,25);2*1-2H3.
What are the key properties of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane?
tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane has a molecular weight of 464.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate;ethane is sourced from PubChem (CID 144630370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).