(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol

C22H34N2O6 — CID 90679595

IUPAC(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol
SMILESC/C(=N\OCC(O)CNC(C)(C)C)c1ccc(C(C)C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H30N2O2.C4H4O4/c1-13(2)15-7-9-16(10-8-15)14(3)20-22-12-17(21)11-19-18(4,5)6;5-3(6)1-2-4(7)8/h7-10,13,17,19,21H,11-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-
InChIKeyIAAFWZMVTFZBDR-PIDGMYBPSA-N
MW422.52 g/mol
LogP3.01
Rot. Bonds9

About (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol

(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol (PubChem CID 90679595) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol
PubChem CID90679595
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Name(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol
SMILESC/C(=N\OCC(O)CNC(C)(C)C)c1ccc(C(C)C)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H30N2O2.C4H4O4/c1-13(2)15-7-9-16(10-8-15)14(3)20-22-12-17(21)11-19-18(4,5)6;5-3(6)1-2-4(7)8/h7-10,13,17,19,21H,11-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-
InChIKeyIAAFWZMVTFZBDR-PIDGMYBPSA-N
XLogP3.01
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)
CID 24832569
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol
CID 70360449
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol
CID 160617953
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
2-(3-anilino-2-hydroxypropoxy)iminopropanoic acid
CID 54315431
[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate
CID 54521993
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
CID 20840940
[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate
CID 11782719
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol (CID 90679595) is (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol is C/C(=N\OCC(O)CNC(C)(C)C)c1ccc(C(C)C)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol?
The InChIKey is IAAFWZMVTFZBDR-PIDGMYBPSA-N. The full InChI is InChI=1S/C18H30N2O2.C4H4O4/c1-13(2)15-7-9-16(10-8-15)14(3)20-22-12-17(21)11-19-18(4,5)6;5-3(6)1-2-4(7)8/h7-10,13,17,19,21H,11-12H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol?
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol has a molecular weight of 422.52 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(tert-butylamino)-3-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]oxypropan-2-ol is sourced from PubChem (CID 90679595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).