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

C16H24N4O3 — CID 166626278

IUPACmethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OC)cc1CC
InChIInChI=1S/C16H24N4O3/c1-5-10-8-12(14(21)23-4)9-11(6-2)13(10)19-16(22)20-15(17)18-7-3/h8-9H,5-7H2,1-4H3,(H4,17,18,19,20,22)
InChIKeyDXWRYQVIJUECKZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.05
Rot. Bonds5

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

methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate (PubChem CID 166626278) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
PubChem CID166626278
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Namemethyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OC)cc1CC
InChIInChI=1S/C16H24N4O3/c1-5-10-8-12(14(21)23-4)9-11(6-2)13(10)19-16(22)20-15(17)18-7-3/h8-9H,5-7H2,1-4H3,(H4,17,18,19,20,22)
InChIKeyDXWRYQVIJUECKZ-UHFFFAOYSA-N
XLogP2.05
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.05
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 methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The IUPAC name of methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate (CID 166626278) is methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate is CC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OC)cc1CC.
What is the InChIKey of methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The InChIKey is DXWRYQVIJUECKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-5-10-8-12(14(21)23-4)9-11(6-2)13(10)19-16(22)20-15(17)18-7-3/h8-9H,5-7H2,1-4H3,(H4,17,18,19,20,22).
What are the key properties of methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate has a molecular weight of 320.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate is sourced from PubChem (CID 166626278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).