[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate

C16H21NO5 — CID 2600322

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC
InChIInChI=1S/C16H21NO5/c1-3-8-21-13-7-4-11(9-14(13)20-2)16(19)22-10-15(18)17-12-5-6-12/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyNJSGPEDMKDUVNY-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.92
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate

[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate (PubChem CID 2600322) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
PubChem CID2600322
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC
InChIInChI=1S/C16H21NO5/c1-3-8-21-13-7-4-11(9-14(13)20-2)16(19)22-10-15(18)17-12-5-6-12/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H,17,18)
InChIKeyNJSGPEDMKDUVNY-UHFFFAOYSA-N
XLogP1.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
[2-(cyclohexylamino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522935
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
(2-benzamido-2-oxoethyl) 3-methoxy-4-propoxybenzoate
CID 2600245
[2-(methylamino)-2-oxoethyl] 3,4-dipropoxybenzoate
CID 8537066
ethyl 4-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]piperidine-1-carboxylate
CID 34870859
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 55306524
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 24685903
[2-(3-chloroanilino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600330

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate (CID 2600322) is [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OC.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate?
The InChIKey is NJSGPEDMKDUVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-8-21-13-7-4-11(9-14(13)20-2)16(19)22-10-15(18)17-12-5-6-12/h4,7,9,12H,3,5-6,8,10H2,1-2H3,(H,17,18).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate has a molecular weight of 307.35 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate is sourced from PubChem (CID 2600322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).