2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid

C20H29BrN2O7 — CID 173452318

IUPAC2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid
SMILESCOCCOCCCCC(=NOCCN)c1ccc(Br)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H25BrN2O3.C4H4O4/c1-20-12-13-21-10-3-2-4-16(19-22-11-9-18)14-5-7-15(17)8-6-14;5-3(6)1-2-4(7)8/h5-8H,2-4,9-13,18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRDEUFCLHXPTGRL-UHFFFAOYSA-N
MW489.36 g/mol
LogP2.67
Rot. Bonds14

About 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid

2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid (PubChem CID 173452318) has the molecular formula C20H29BrN2O7 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid
PubChem CID173452318
Molecular FormulaC20H29BrN2O7
Molecular Weight489.36 g/mol
Exact Mass488.12
IUPAC Name2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid
SMILESCOCCOCCCCC(=NOCCN)c1ccc(Br)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H25BrN2O3.C4H4O4/c1-20-12-13-21-10-3-2-4-16(19-22-11-9-18)14-5-7-15(17)8-6-14;5-3(6)1-2-4(7)8/h5-8H,2-4,9-13,18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRDEUFCLHXPTGRL-UHFFFAOYSA-N
XLogP2.67
TPSA140.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;(E)-but-2-enedioic acid
CID 88812782
(Z)-but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 46781631
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
(Z)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(Z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 119090957
(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 170907862
2-[[1-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)propylidene]amino]oxyethanamine
CID 88810610
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 131708504
2-[[6-chloro-1-(4-methylsulfinylphenyl)hexylidene]amino]oxyethanamine
CID 161190089
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476
methyl 4-(4-bromophenyl)-4-methoxyiminobutanoate
CID 175234719
N-[2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]benzamide
CID 169092863

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid (CID 173452318) is 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid is COCCOCCCCC(=NOCCN)c1ccc(Br)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid?
The InChIKey is RDEUFCLHXPTGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O3.C4H4O4/c1-20-12-13-21-10-3-2-4-16(19-22-11-9-18)14-5-7-15(17)8-6-14;5-3(6)1-2-4(7)8/h5-8H,2-4,9-13,18H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid?
2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid has a molecular weight of 489.36 g/mol, XLogP of 2.67, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)-5-(2-methoxyethoxy)pentylidene]amino]oxyethanamine;but-2-enedioic acid is sourced from PubChem (CID 173452318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).