[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

C19H28N2O6 — CID 42972265

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)NC(=O)NCC)cc1OCC
InChIInChI=1S/C19H28N2O6/c1-5-8-11-26-15-10-9-14(12-16(15)25-7-3)18(23)27-13(4)17(22)21-19(24)20-6-2/h9-10,12-13H,5-8,11H2,1-4H3,(H2,20,21,22,24)
InChIKeyCIHYSSYYHIFZQB-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.66
Rot. Bonds10

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (PubChem CID 42972265) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
PubChem CID42972265
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)NC(=O)NCC)cc1OCC
InChIInChI=1S/C19H28N2O6/c1-5-8-11-26-15-10-9-14(12-16(15)25-7-3)18(23)27-13(4)17(22)21-19(24)20-6-2/h9-10,12-13H,5-8,11H2,1-4H3,(H2,20,21,22,24)
InChIKeyCIHYSSYYHIFZQB-UHFFFAOYSA-N
XLogP2.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7542290
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6071334
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667441
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7904130
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113700
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738207
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738208

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (CID 42972265) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OC(C)C(=O)NC(=O)NCC)cc1OCC.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is CIHYSSYYHIFZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-5-8-11-26-15-10-9-14(12-16(15)25-7-3)18(23)27-13(4)17(22)21-19(24)20-6-2/h9-10,12-13H,5-8,11H2,1-4H3,(H2,20,21,22,24).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 380.44 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 42972265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).