ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate

C17H26N4O3 — CID 166626662

IUPACethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OCC)cc1CC
InChIInChI=1S/C17H26N4O3/c1-5-11-9-13(15(22)24-8-4)10-12(6-2)14(11)20-17(23)21-16(18)19-7-3/h9-10H,5-8H2,1-4H3,(H4,18,19,20,21,23)
InChIKeyXIYHNWBMAAKJHZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.44
Rot. Bonds6

About ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate

ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate (PubChem CID 166626662) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
PubChem CID166626662
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nameethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OCC)cc1CC
InChIInChI=1S/C17H26N4O3/c1-5-11-9-13(15(22)24-8-4)10-12(6-2)14(11)20-17(23)21-16(18)19-7-3/h9-10H,5-8H2,1-4H3,(H4,18,19,20,21,23)
InChIKeyXIYHNWBMAAKJHZ-UHFFFAOYSA-N
XLogP2.44
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The IUPAC name of ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate (CID 166626662) is ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The canonical SMILES for ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate is CC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OCC)cc1CC.
What is the InChIKey of ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The InChIKey is XIYHNWBMAAKJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-5-11-9-13(15(22)24-8-4)10-12(6-2)14(11)20-17(23)21-16(18)19-7-3/h9-10H,5-8H2,1-4H3,(H4,18,19,20,21,23).
What are the key properties of ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate is sourced from PubChem (CID 166626662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).