4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide

C20H28N6 — CID 122182387

IUPAC4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CCN(CC)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H28N6/c1-3-25(17-9-5-15(6-10-17)19(21)22)13-14-26(4-2)18-11-7-16(8-12-18)20(23)24/h5-12H,3-4,13-14H2,1-2H3,(H3,21,22)(H3,23,24)
InChIKeyQJLWPLYRXQWLMO-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.61
Rot. Bonds9

About 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide

4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide (PubChem CID 122182387) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide
PubChem CID122182387
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CCN(CC)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C20H28N6/c1-3-25(17-9-5-15(6-10-17)19(21)22)13-14-26(4-2)18-11-7-16(8-12-18)20(23)24/h5-12H,3-4,13-14H2,1-2H3,(H3,21,22)(H3,23,24)
InChIKeyQJLWPLYRXQWLMO-UHFFFAOYSA-N
XLogP2.61
TPSA106.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.61
H-Bond Donors ≤ 54
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 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide?
The IUPAC name of 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide (CID 122182387) is 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide?
The canonical SMILES for 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)CCN(CC)c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide?
The InChIKey is QJLWPLYRXQWLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-3-25(17-9-5-15(6-10-17)19(21)22)13-14-26(4-2)18-11-7-16(8-12-18)20(23)24/h5-12H,3-4,13-14H2,1-2H3,(H3,21,22)(H3,23,24).
What are the key properties of 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide?
4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide has a molecular weight of 352.49 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamimidoyl-N-ethylanilino)ethyl-ethylamino]benzenecarboximidamide is sourced from PubChem (CID 122182387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).