tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate

C26H33N3O4 — CID 170063009

IUPACtert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate
SMILESC=Cc1cc(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccc(COC)cc2)ccc1/C=N/C
InChIInChI=1S/C26H33N3O4/c1-7-19-14-22(13-12-21(19)15-27-5)29-24(30)23(16-28-25(31)33-26(2,3)4)20-10-8-18(9-11-20)17-32-6/h7-15,23H,1,16-17H2,2-6H3,(H,28,31)(H,29,30)/b27-15+
InChIKeyJBPALBIQSUBBQR-JFLMPSFJSA-N
MW451.57 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate (PubChem CID 170063009) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate
PubChem CID170063009
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nametert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate
SMILESC=Cc1cc(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccc(COC)cc2)ccc1/C=N/C
InChIInChI=1S/C26H33N3O4/c1-7-19-14-22(13-12-21(19)15-27-5)29-24(30)23(16-28-25(31)33-26(2,3)4)20-10-8-18(9-11-20)17-32-6/h7-15,23H,1,16-17H2,2-6H3,(H,28,31)(H,29,30)/b27-15+
InChIKeyJBPALBIQSUBBQR-JFLMPSFJSA-N
XLogP4.77
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
methyl 2-[4-(methylcarbamoyloxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994947
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
CID 143931408
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762
methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176719173
methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66599860
tert-butyl N-[3-(cyanomethylamino)-2-(4-hydroxyphenyl)-3-oxopropyl]carbamate
CID 87994072
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate
CID 139490902
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate (CID 170063009) is tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate is C=Cc1cc(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccc(COC)cc2)ccc1/C=N/C.
What is the InChIKey of tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate?
The InChIKey is JBPALBIQSUBBQR-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-7-19-14-22(13-12-21(19)15-27-5)29-24(30)23(16-28-25(31)33-26(2,3)4)20-10-8-18(9-11-20)17-32-6/h7-15,23H,1,16-17H2,2-6H3,(H,28,31)(H,29,30)/b27-15+.
What are the key properties of tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-ethenyl-4-(methyliminomethyl)anilino]-2-[4-(methoxymethyl)phenyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 170063009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).