[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C18H25NO5 — CID 2540841

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OCC
InChIInChI=1S/C18H25NO5/c1-3-5-10-23-15-9-6-13(11-16(15)22-4-2)18(21)24-12-17(20)19-14-7-8-14/h6,9,11,14H,3-5,7-8,10,12H2,1-2H3,(H,19,20)
InChIKeyNQQIIIUHSATCBV-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.70
Rot. Bonds10

About [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 2540841) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID2540841
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OCC
InChIInChI=1S/C18H25NO5/c1-3-5-10-23-15-9-6-13(11-16(15)22-4-2)18(21)24-12-17(20)19-14-7-8-14/h6,9,11,14H,3-5,7-8,10,12H2,1-2H3,(H,19,20)
InChIKeyNQQIIIUHSATCBV-UHFFFAOYSA-N
XLogP2.70
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.70
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

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600322
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
ethyl 4-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]piperidine-1-carboxylate
CID 34870859
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558614
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501110
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904228
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904277
ethyl 4-[[2-(4-butoxybenzoyl)oxyacetyl]amino]piperidine-1-carboxylate
CID 34321831

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 2540841) is [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)NC2CC2)cc1OCC.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is NQQIIIUHSATCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-5-10-23-15-9-6-13(11-16(15)22-4-2)18(21)24-12-17(20)19-14-7-8-14/h6,9,11,14H,3-5,7-8,10,12H2,1-2H3,(H,19,20).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 335.40 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 2540841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).