[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate

C10H20IN3O2 — CID 154935496

IUPAC[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate
SMILESCCN/C(=N\CCCN(C)C)OC(=O)CI
InChIInChI=1S/C10H20IN3O2/c1-4-12-10(16-9(15)8-11)13-6-5-7-14(2)3/h4-8H2,1-3H3,(H,12,13)
InChIKeyPJAZHPADAVCEAH-UHFFFAOYSA-N
MW341.19 g/mol
LogP0.88
Rot. Bonds6

About [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate

[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate (PubChem CID 154935496) has the molecular formula C10H20IN3O2 and a molecular weight of 341.19 g/mol. Its IUPAC name is [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate.

Molecular Properties

Compound Name[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate
PubChem CID154935496
Molecular FormulaC10H20IN3O2
Molecular Weight341.19 g/mol
Exact Mass341.06
IUPAC Name[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate
SMILESCCN/C(=N\CCCN(C)C)OC(=O)CI
InChIInChI=1S/C10H20IN3O2/c1-4-12-10(16-9(15)8-11)13-6-5-7-14(2)3/h4-8H2,1-3H3,(H,12,13)
InChIKeyPJAZHPADAVCEAH-UHFFFAOYSA-N
XLogP0.88
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate?
The IUPAC name of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate (CID 154935496) is [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate.
What is the SMILES notation for [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate?
The canonical SMILES for [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate is CCN/C(=N\CCCN(C)C)OC(=O)CI.
What is the InChIKey of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate?
The InChIKey is PJAZHPADAVCEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20IN3O2/c1-4-12-10(16-9(15)8-11)13-6-5-7-14(2)3/h4-8H2,1-3H3,(H,12,13).
What are the key properties of [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate?
[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate has a molecular weight of 341.19 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl] 2-iodoacetate is sourced from PubChem (CID 154935496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).