[3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate

C15H22N4O3 — CID 70469504

IUPAC[3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate
SMILESCCc1cc(OC(C)=O)cc(CC)c1NC(=O)N/C(N)=N/C
InChIInChI=1S/C15H22N4O3/c1-5-10-7-12(22-9(3)20)8-11(6-2)13(10)18-15(21)19-14(16)17-4/h7-8H,5-6H2,1-4H3,(H4,16,17,18,19,21)
InChIKeyHHAPWJZUOBJJBR-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.80
Rot. Bonds4

About [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate

[3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate (PubChem CID 70469504) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate.

Molecular Properties

Compound Name[3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate
PubChem CID70469504
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name[3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate
SMILESCCc1cc(OC(C)=O)cc(CC)c1NC(=O)N/C(N)=N/C
InChIInChI=1S/C15H22N4O3/c1-5-10-7-12(22-9(3)20)8-11(6-2)13(10)18-15(21)19-14(16)17-4/h7-8H,5-6H2,1-4H3,(H4,16,17,18,19,21)
InChIKeyHHAPWJZUOBJJBR-UHFFFAOYSA-N
XLogP1.80
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.80
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate?
The IUPAC name of [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate (CID 70469504) is [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate.
What is the SMILES notation for [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate?
The canonical SMILES for [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate is CCc1cc(OC(C)=O)cc(CC)c1NC(=O)N/C(N)=N/C.
What is the InChIKey of [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate?
The InChIKey is HHAPWJZUOBJJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-5-10-7-12(22-9(3)20)8-11(6-2)13(10)18-15(21)19-14(16)17-4/h7-8H,5-6H2,1-4H3,(H4,16,17,18,19,21).
What are the key properties of [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate?
[3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate has a molecular weight of 306.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate is sourced from PubChem (CID 70469504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).