heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate

C17H25NO4 — CID 6422497

IUPACheptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate
SMILESCCCCCCCOC(=O)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-7-12-22-17(20)16(19)18-13-14-8-10-15(21-2)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,18,19)
InChIKeyAPHHXSKVOSGZAN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.83
Rot. Bonds9

About heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate

heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate (PubChem CID 6422497) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameheptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate
PubChem CID6422497
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameheptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate
SMILESCCCCCCCOC(=O)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-7-12-22-17(20)16(19)18-13-14-8-10-15(21-2)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,18,19)
InChIKeyAPHHXSKVOSGZAN-UHFFFAOYSA-N
XLogP2.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-butoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2194197
N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
1-(3-butoxypropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868142
N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]oxamide
CID 21369943
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
2-(heptylamino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 54814460
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
icosyl 4-methoxybenzoate
CID 71438594
2-amino-N-[(4-methoxyphenyl)methyl]-2-sulfanylideneacetamide
CID 89181014
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-(3-chloropropyl)-N'-[(4-methoxyphenyl)methyl]oxamide
CID 108508151

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate?
The IUPAC name of heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate (CID 6422497) is heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate.
What is the SMILES notation for heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate?
The canonical SMILES for heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate is CCCCCCCOC(=O)C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate?
The InChIKey is APHHXSKVOSGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-5-6-7-12-22-17(20)16(19)18-13-14-8-10-15(21-2)11-9-14/h8-11H,3-7,12-13H2,1-2H3,(H,18,19).
What are the key properties of heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate?
heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate has a molecular weight of 307.39 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[(4-methoxyphenyl)methylamino]-2-oxoacetate is sourced from PubChem (CID 6422497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).