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

C22H28N4O3 — CID 166633229

IUPACbenzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OCc2ccccc2)cc1CC
InChIInChI=1S/C22H28N4O3/c1-4-16-12-18(20(27)29-14-15-10-8-7-9-11-15)13-17(5-2)19(16)25-22(28)26-21(23)24-6-3/h7-13H,4-6,14H2,1-3H3,(H4,23,24,25,26,28)
InChIKeyNDXFGQWKKARTDB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.62
Rot. Bonds7

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

benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate (PubChem CID 166633229) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namebenzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
PubChem CID166633229
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namebenzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OCc2ccccc2)cc1CC
InChIInChI=1S/C22H28N4O3/c1-4-16-12-18(20(27)29-14-15-10-8-7-9-11-15)13-17(5-2)19(16)25-22(28)26-21(23)24-6-3/h7-13H,4-6,14H2,1-3H3,(H4,23,24,25,26,28)
InChIKeyNDXFGQWKKARTDB-UHFFFAOYSA-N
XLogP3.62
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.62
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 benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The IUPAC name of benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate (CID 166633229) is benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate.
What is the SMILES notation for benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The canonical SMILES for benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate is CC/N=C(\N)NC(=O)Nc1c(CC)cc(C(=O)OCc2ccccc2)cc1CC.
What is the InChIKey of benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
The InChIKey is NDXFGQWKKARTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-16-12-18(20(27)29-14-15-10-8-7-9-11-15)13-17(5-2)19(16)25-22(28)26-21(23)24-6-3/h7-13H,4-6,14H2,1-3H3,(H4,23,24,25,26,28).
What are the key properties of benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate?
benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-diethyl-4-[(N'-ethylcarbamimidoyl)carbamoylamino]benzoate is sourced from PubChem (CID 166633229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).