ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate

C16H23NO4 — CID 82322006

IUPACethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)CC(NCCCOC)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-21-15(18)12-14(17-10-7-11-20-2)16(19)13-8-5-4-6-9-13/h4-6,8-9,14,17H,3,7,10-12H2,1-2H3
InChIKeyIQOYMALAGZRPAY-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.82
Rot. Bonds10

About ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate

ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate (PubChem CID 82322006) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
PubChem CID82322006
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)CC(NCCCOC)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-3-21-15(18)12-14(17-10-7-11-20-2)16(19)13-8-5-4-6-9-13/h4-6,8-9,14,17H,3,7,10-12H2,1-2H3
InChIKeyIQOYMALAGZRPAY-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methoxypropylamino)-2-phenylacetate
CID 103600852
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
methyl 4-(butylamino)-5-oxo-5-phenylpentanoate
CID 82347398
ethyl 3-(1-hydroxybutan-2-ylamino)-4-oxo-4-phenylbutanoate
CID 82322023
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322357
4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322430
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-phenylbutanoate
CID 82347295
ethyl (3S)-3-benzamido-4-[bis(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
CID 102437342

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate (CID 82322006) is ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate is CCOC(=O)CC(NCCCOC)C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate?
The InChIKey is IQOYMALAGZRPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-21-15(18)12-14(17-10-7-11-20-2)16(19)13-8-5-4-6-9-13/h4-6,8-9,14,17H,3,7,10-12H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate?
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 82322006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).