[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate

C16H22N2O5 — CID 9228812

IUPAC[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-18(2)13-7-4-6-12(10-13)16(21)23-11-14(19)17-9-5-8-15(20)22-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,17,19)
InChIKeyYGPNMMMFIADOCQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.98
Rot. Bonds8

About [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 9228812) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID9228812
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-18(2)13-7-4-6-12(10-13)16(21)23-11-14(19)17-9-5-8-15(20)22-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,17,19)
InChIKeyYGPNMMMFIADOCQ-UHFFFAOYSA-N
XLogP0.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-(dimethylamino)benzoate
CID 9228871
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491527
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518969
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729151
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518674
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 9228838
phenacyl 3-(dimethylamino)benzoate
CID 624872

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate (CID 9228812) is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate is COC(=O)CCCNC(=O)COC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is YGPNMMMFIADOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-18(2)13-7-4-6-12(10-13)16(21)23-11-14(19)17-9-5-8-15(20)22-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,17,19).
What are the key properties of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 322.36 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 9228812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).