2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate

C26H40N4O5 — CID 143569080

IUPAC2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate
SMILESCCCCOc1cc(N2CCOCC2)c(OCCC)cc1N.COC(=O)/C(N)=C1\C=CC=CN1C
InChIInChI=1S/C17H28N2O3.C9H12N2O2/c1-3-5-9-22-16-13-15(19-6-10-20-11-7-19)17(12-14(16)18)21-8-4-2;1-11-6-4-3-5-7(11)8(10)9(12)13-2/h12-13H,3-11,18H2,1-2H3;3-6H,10H2,1-2H3/b;8-7-
InChIKeyLMLCHDVDRNVEMK-UULNMNGPSA-N
MW488.63 g/mol
LogP3.42
Rot. Bonds9

About 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate

2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate (PubChem CID 143569080) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate.

Molecular Properties

Compound Name2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate
PubChem CID143569080
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Name2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate
SMILESCCCCOc1cc(N2CCOCC2)c(OCCC)cc1N.COC(=O)/C(N)=C1\C=CC=CN1C
InChIInChI=1S/C17H28N2O3.C9H12N2O2/c1-3-5-9-22-16-13-15(19-6-10-20-11-7-19)17(12-14(16)18)21-8-4-2;1-11-6-4-3-5-7(11)8(10)9(12)13-2/h12-13H,3-11,18H2,1-2H3;3-6H,10H2,1-2H3/b;8-7-
InChIKeyLMLCHDVDRNVEMK-UULNMNGPSA-N
XLogP3.42
TPSA112.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate
CID 76699827
2,5-dibutoxy-4-morpholin-4-ylaniline;sulfuric acid
CID 3025701
2,5-dibutoxy-4-morpholin-4-ylaniline sulfate
CID 6366686
2,5-dibutoxy-4-morpholin-4-ylbenzenediazonium perchlorate
CID 71382500
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
dodecakis(2,5-dibutoxy-4-morpholin-4-ylbenzenediazonium);hexakis(fluoro(dioxido)borane)
CID 157391269
2,5-di(butan-2-yloxy)-4-morpholin-4-ylaniline
CID 154107073
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
N-(3-amino-4-morpholin-4-ylphenyl)-3-propoxybenzamide
CID 28688985
2-butoxy-5-methyl-4-morpholin-4-ylbenzonitrile
CID 59960010
(E)-3-(2,5-dimethoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 170877800
ethyl 2-amino-3-(2,5-dimethoxy-4-morpholin-4-ylphenyl)propanoate
CID 170885779

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate?
The IUPAC name of 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate (CID 143569080) is 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate.
What is the SMILES notation for 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate?
The canonical SMILES for 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate is CCCCOc1cc(N2CCOCC2)c(OCCC)cc1N.COC(=O)/C(N)=C1\C=CC=CN1C.
What is the InChIKey of 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate?
The InChIKey is LMLCHDVDRNVEMK-UULNMNGPSA-N. The full InChI is InChI=1S/C17H28N2O3.C9H12N2O2/c1-3-5-9-22-16-13-15(19-6-10-20-11-7-19)17(12-14(16)18)21-8-4-2;1-11-6-4-3-5-7(11)8(10)9(12)13-2/h12-13H,3-11,18H2,1-2H3;3-6H,10H2,1-2H3/b;8-7-.
What are the key properties of 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate?
2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate has a molecular weight of 488.63 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-morpholin-4-yl-5-propoxyaniline;methyl (2Z)-2-amino-2-(1-methyl-2-pyridinylidene)acetate is sourced from PubChem (CID 143569080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).