methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate

C15H22N2O3 — CID 60782458

IUPACmethyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C15H22N2O3/c1-11(16-9-5-8-15(19)20-3)13-6-4-7-14(10-13)17-12(2)18/h4,6-7,10-11,16H,5,8-9H2,1-3H3,(H,17,18)
InChIKeyCZLQRMNFOKZLBE-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.25
Rot. Bonds7

About methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate

methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate (PubChem CID 60782458) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate
PubChem CID60782458
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C15H22N2O3/c1-11(16-9-5-8-15(19)20-3)13-6-4-7-14(10-13)17-12(2)18/h4,6-7,10-11,16H,5,8-9H2,1-3H3,(H,17,18)
InChIKeyCZLQRMNFOKZLBE-UHFFFAOYSA-N
XLogP2.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[3-(2-methoxyethoxy)propylamino]ethyl]phenyl]acetamide
CID 43206933
N-[3-[1-(5-hydroxypentylamino)ethyl]phenyl]acetamide
CID 55053195
N-[3-[1-(3-ethoxypropylamino)ethyl]phenyl]acetamide
CID 43201568
N-[3-[1-(3-propoxypropylamino)ethyl]phenyl]acetamide
CID 82940339
N-[3-[1-[2-(3-methoxypropoxy)ethylamino]ethyl]phenyl]acetamide
CID 103178645
N-[3-[1-(3-ethylsulfanylpropylamino)ethyl]phenyl]acetamide
CID 115900103
N-[3-[1-[2-(2-methylpropoxy)ethylamino]ethyl]phenyl]acetamide
CID 115713617
N-[3-[1-[2-(2-methylprop-2-enoxy)ethylamino]ethyl]phenyl]acetamide
CID 115894064
N-[3-[1-[2-[2-methoxyethyl(methyl)amino]ethylamino]ethyl]phenyl]acetamide
CID 62844299
N-[3-[1-[(2-methoxy-2-methylpropyl)amino]ethyl]phenyl]acetamide
CID 115728578
N-[3-[1-(2-ethylsulfinylethylamino)ethyl]phenyl]acetamide
CID 115718801
1-(3-acetamidophenyl)ethyl 8-oxononanoate
CID 75456297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate (CID 60782458) is methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate is COC(=O)CCCNC(C)c1cccc(NC(C)=O)c1.
What is the InChIKey of methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate?
The InChIKey is CZLQRMNFOKZLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(16-9-5-8-15(19)20-3)13-6-4-7-14(10-13)17-12(2)18/h4,6-7,10-11,16H,5,8-9H2,1-3H3,(H,17,18).
What are the key properties of methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate?
methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate has a molecular weight of 278.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-acetamidophenyl)ethylamino]butanoate is sourced from PubChem (CID 60782458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).