2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide

C22H22N8O4 — CID 10576002

IUPAC2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)NCC(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H22N8O4/c23-17(31)11-28-22(32)29-16-7-8-18(33-14-5-1-3-12(9-14)19(24)25)30-21(16)34-15-6-2-4-13(10-15)20(26)27/h1-10H,11H2,(H2,23,31)(H3,24,25)(H3,26,27)(H2,28,29,32)
InChIKeyUIKDJAHXHVUPPY-UHFFFAOYSA-N
MW462.47 g/mol
LogP1.84
Rot. Bonds9

About 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide

2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide (PubChem CID 10576002) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide.

Molecular Properties

Compound Name2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide
PubChem CID10576002
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)NCC(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H22N8O4/c23-17(31)11-28-22(32)29-16-7-8-18(33-14-5-1-3-12(9-14)19(24)25)30-21(16)34-15-6-2-4-13(10-15)20(26)27/h1-10H,11H2,(H2,23,31)(H3,24,25)(H3,26,27)(H2,28,29,32)
InChIKeyUIKDJAHXHVUPPY-UHFFFAOYSA-N
XLogP1.84
TPSA215.31 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 51.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide?
The IUPAC name of 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide (CID 10576002) is 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide.
What is the SMILES notation for 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide?
The canonical SMILES for 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide is [H]/N=C(\N)c1cccc(Oc2ccc(NC(=O)NCC(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide?
The InChIKey is UIKDJAHXHVUPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O4/c23-17(31)11-28-22(32)29-16-7-8-18(33-14-5-1-3-12(9-14)19(24)25)30-21(16)34-15-6-2-4-13(10-15)20(26)27/h1-10H,11H2,(H2,23,31)(H3,24,25)(H3,26,27)(H2,28,29,32).
What are the key properties of 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide?
2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide has a molecular weight of 462.47 g/mol, XLogP of 1.84, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(3-carbamimidoylphenoxy)-3-pyridinyl]carbamoylamino]acetamide is sourced from PubChem (CID 10576002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).