methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate

C17H24N2O4 — CID 123268111

IUPACmethyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate
SMILESCOC(=O)C(CC/C(C)=N/Cc1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C17H24N2O4/c1-12(5-10-16(17(21)23-4)19-13(2)20)18-11-14-6-8-15(22-3)9-7-14/h6-9,16H,5,10-11H2,1-4H3,(H,19,20)/b18-12+
InChIKeyUDUMSXLBBRFKBH-LDADJPATSA-N
MW320.39 g/mol
LogP2.11
Rot. Bonds8

About methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate

methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate (PubChem CID 123268111) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate
PubChem CID123268111
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate
SMILESCOC(=O)C(CC/C(C)=N/Cc1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C17H24N2O4/c1-12(5-10-16(17(21)23-4)19-13(2)20)18-11-14-6-8-15(22-3)9-7-14/h6-9,16H,5,10-11H2,1-4H3,(H,19,20)/b18-12+
InChIKeyUDUMSXLBBRFKBH-LDADJPATSA-N
XLogP2.11
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl 2-acetamido-4-(4-methoxyphenoxy)butanoate
CID 102432999
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl 2-acetamido-3-(4-butylphenoxy)propanoate
CID 115492132
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
methyl 2-acetamido-3-(4-butylanilino)propanoate
CID 103237589
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate?
The IUPAC name of methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate (CID 123268111) is methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate.
What is the SMILES notation for methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate?
The canonical SMILES for methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate is COC(=O)C(CC/C(C)=N/Cc1ccc(OC)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate?
The InChIKey is UDUMSXLBBRFKBH-LDADJPATSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(5-10-16(17(21)23-4)19-13(2)20)18-11-14-6-8-15(22-3)9-7-14/h6-9,16H,5,10-11H2,1-4H3,(H,19,20)/b18-12+.
What are the key properties of methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate?
methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate has a molecular weight of 320.39 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[(4-methoxyphenyl)methylimino]hexanoate is sourced from PubChem (CID 123268111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).