tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane

C21H33N3O4 — CID 166488428

IUPACtert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane
SMILESCC(C)(C)OC(=O)NCC/N=C(Cc1ccccc1)\C(C=O)=C/N.CCOC
InChIInChI=1S/C18H25N3O3.C3H8O/c1-18(2,3)24-17(23)21-10-9-20-16(15(12-19)13-22)11-14-7-5-4-6-8-14;1-3-4-2/h4-8,12-13H,9-11,19H2,1-3H3,(H,21,23);3H2,1-2H3/b15-12-,20-16-;
InChIKeyNFCXLVQFWDJXLU-ZJEMYWHLSA-N
MW391.51 g/mol
LogP2.89
Rot. Bonds8

About tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane

tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane (PubChem CID 166488428) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane.

Molecular Properties

Compound Nametert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane
PubChem CID166488428
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane
SMILESCC(C)(C)OC(=O)NCC/N=C(Cc1ccccc1)\C(C=O)=C/N.CCOC
InChIInChI=1S/C18H25N3O3.C3H8O/c1-18(2,3)24-17(23)21-10-9-20-16(15(12-19)13-22)11-14-7-5-4-6-8-14;1-3-4-2/h4-8,12-13H,9-11,19H2,1-3H3,(H,21,23);3H2,1-2H3/b15-12-,20-16-;
InChIKeyNFCXLVQFWDJXLU-ZJEMYWHLSA-N
XLogP2.89
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane with MolForge

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Related Compounds

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(Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-2-enoic acid
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tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[(Z)-1,3-diphenylprop-1-en-2-yl]carbamate
CID 102211482
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane?
The IUPAC name of tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane (CID 166488428) is tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane.
What is the SMILES notation for tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane?
The canonical SMILES for tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane is CC(C)(C)OC(=O)NCC/N=C(Cc1ccccc1)\C(C=O)=C/N.CCOC.
What is the InChIKey of tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane?
The InChIKey is NFCXLVQFWDJXLU-ZJEMYWHLSA-N. The full InChI is InChI=1S/C18H25N3O3.C3H8O/c1-18(2,3)24-17(23)21-10-9-20-16(15(12-19)13-22)11-14-7-5-4-6-8-14;1-3-4-2/h4-8,12-13H,9-11,19H2,1-3H3,(H,21,23);3H2,1-2H3/b15-12-,20-16-;.
What are the key properties of tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane?
tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane has a molecular weight of 391.51 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(E)-4-amino-3-formyl-1-phenylbut-3-en-2-ylidene]amino]ethyl]carbamate;methoxyethane is sourced from PubChem (CID 166488428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).