[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C16H21ClN2O6 — CID 8952490

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H21ClN2O6/c1-4-5-6-18-16(22)19-13(20)9-25-15(21)10-7-11(17)14(24-3)12(8-10)23-2/h7-8H,4-6,9H2,1-3H3,(H2,18,19,20,22)
InChIKeyJDVISYYRVKPNSU-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.14
Rot. Bonds8

About [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 8952490) has the molecular formula C16H21ClN2O6 and a molecular weight of 372.81 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID8952490
Molecular FormulaC16H21ClN2O6
Molecular Weight372.81 g/mol
Exact Mass372.11
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C16H21ClN2O6/c1-4-5-6-18-16(22)19-13(20)9-25-15(21)10-7-11(17)14(24-3)12(8-10)23-2/h7-8H,4-6,9H2,1-3H3,(H2,18,19,20,22)
InChIKeyJDVISYYRVKPNSU-UHFFFAOYSA-N
XLogP2.14
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.14
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

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513424
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952401
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253748
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684085
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362805
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810879
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
[2-(butylcarbamoylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8738375
[2-(methylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684481
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681472

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 8952490) is [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is CCCCNC(=O)NC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is JDVISYYRVKPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O6/c1-4-5-6-18-16(22)19-13(20)9-25-15(21)10-7-11(17)14(24-3)12(8-10)23-2/h7-8H,4-6,9H2,1-3H3,(H2,18,19,20,22).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 372.81 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 8952490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).