[amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate

C21H25N3O5 — CID 135441075

IUPAC[amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate
SMILESCc1ccccc1C(OCC[NH2+]C(N)=[NH2+])c1ccccc1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C17H21N3O.C4H4O4/c1-13-7-5-6-10-15(13)16(14-8-3-2-4-9-14)21-12-11-20-17(18)19;5-3(6)1-2-4(7)8/h2-10,16H,11-12H2,1H3,(H4,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSBKJUVCFYWWFV-WLHGVMLRSA-N
MW399.45 g/mol
LogP-3.22
Rot. Bonds8

About [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate

[amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate (PubChem CID 135441075) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate.

Molecular Properties

Compound Name[amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate
PubChem CID135441075
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate
SMILESCc1ccccc1C(OCC[NH2+]C(N)=[NH2+])c1ccccc1.O=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C17H21N3O.C4H4O4/c1-13-7-5-6-10-15(13)16(14-8-3-2-4-9-14)21-12-11-20-17(18)19;5-3(6)1-2-4(7)8/h2-10,16H,11-12H2,1H3,(H4,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWSBKJUVCFYWWFV-WLHGVMLRSA-N
XLogP-3.22
TPSA157.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-3.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
CID 4601
bis(bis(2-methoxyethyl)azanium);(E)-but-2-enoate;2-hydroxy-2-phenylacetate
CID 143118982
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-[(R)-(2-methylphenyl)-phenylmethoxy]ethyl]azanium
CID 7311091
2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethyl icosa-5,8,11,14,17-pentaenoate
CID 123785860
2-(2-hydroxyethoxy)-2-(2-methylphenyl)acetic acid
CID 83223513
[(R)-(2-methylphenyl)-phenylmethyl]urea
CID 870913
bis[2-[phenyl(propoxy)methyl]phenyl]methanone
CID 153325745
1-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]imidazole
CID 171986268
2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
CID 31563617
(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 2124057
2-[[(2-methylphenyl)-phenylmethyl]amino]oxyacetamide
CID 115992033
2-[(4-fluorophenyl)-(2-methylphenyl)methoxy]-N,N-dimethylethanamine
CID 67474795

Frequently Asked Questions

What is the IUPAC name of [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate?
The IUPAC name of [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate (CID 135441075) is [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate.
What is the SMILES notation for [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate?
The canonical SMILES for [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate is Cc1ccccc1C(OCC[NH2+]C(N)=[NH2+])c1ccccc1.O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate?
The InChIKey is WSBKJUVCFYWWFV-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21N3O.C4H4O4/c1-13-7-5-6-10-15(13)16(14-8-3-2-4-9-14)21-12-11-20-17(18)19;5-3(6)1-2-4(7)8/h2-10,16H,11-12H2,1H3,(H4,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate?
[amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate has a molecular weight of 399.45 g/mol, XLogP of -3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(azaniumylidene)methyl]-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium;(E)-but-2-enedioate is sourced from PubChem (CID 135441075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).