tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate

C22H32FN3O3 — CID 170709810

IUPACtert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=C(/N=C/C(C)(C)N(CC)C(=O)CNC(=O)OC(C)(C)C)c1ccc(F)c(C)c1
InChIInChI=1S/C22H32FN3O3/c1-9-26(19(27)13-24-20(28)29-21(4,5)6)22(7,8)14-25-16(3)17-10-11-18(23)15(2)12-17/h10-12,14H,3,9,13H2,1-2,4-8H3,(H,24,28)/b25-14+
InChIKeyRVPQCAOMOIRULS-AFUMVMLFSA-N
MW405.51 g/mol
LogP4.33
Rot. Bonds7

About tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 170709810) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID170709810
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Nametert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC=C(/N=C/C(C)(C)N(CC)C(=O)CNC(=O)OC(C)(C)C)c1ccc(F)c(C)c1
InChIInChI=1S/C22H32FN3O3/c1-9-26(19(27)13-24-20(28)29-21(4,5)6)22(7,8)14-25-16(3)17-10-11-18(23)15(2)12-17/h10-12,14H,3,9,13H2,1-2,4-8H3,(H,24,28)/b25-14+
InChIKeyRVPQCAOMOIRULS-AFUMVMLFSA-N
XLogP4.33
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-fluoro-3-methylphenyl)-2-hydroxyiminoethyl]carbamate
CID 53397851
tert-butyl N-[3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116
N-(2-ethoxyethyl)-N-ethyl-4-fluoro-3-methylbenzamide
CID 63692679
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
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tert-butyl N-[2-(2-fluoro-4-hydroxyanilino)-2-oxoethyl]carbamate
CID 165341337
tert-butyl N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]carbamate
CID 113001690
N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
CID 64991928
N-(3,3-dimethylbutyl)-4-fluoro-3-methylbenzamide
CID 115611491
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
tert-butyl N-[2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
CID 13001867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate (CID 170709810) is tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate is C=C(/N=C/C(C)(C)N(CC)C(=O)CNC(=O)OC(C)(C)C)c1ccc(F)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is RVPQCAOMOIRULS-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-9-26(19(27)13-24-20(28)29-21(4,5)6)22(7,8)14-25-16(3)17-10-11-18(23)15(2)12-17/h10-12,14H,3,9,13H2,1-2,4-8H3,(H,24,28)/b25-14+.
What are the key properties of tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 405.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[ethyl-[1-[1-(4-fluoro-3-methylphenyl)ethenylimino]-2-methylpropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 170709810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).