3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C20H34ClN11O2 — CID 59641724

About 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59641724) has the molecular formula C20H34ClN11O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 59641724
• Molecular Formula: C20H34ClN11O2
• Molecular Weight: 496.02 g/mol
• Exact Mass: 495.26
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: C/C(N)=N\CCC(=O)NC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C20H34ClN11O2/c1-12(22)26-8-4-14(33)28-13-5-10-32(11-6-13)9-3-2-7-27-20(25)31-19(34)15-17(23)30-18(24)16(21)29-15/h13H,2-11H2,1H3,(H2,22,26)(H,28,33)(H4,23,24,30)(H3,25,27,31,34)
• InChIKey: YKYSODMZIXINSB-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 216.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.02
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59641724) is 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C/C(N)=N\CCC(=O)NC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is YKYSODMZIXINSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN11O2/c1-12(22)26-8-4-14(33)28-13-5-10-32(11-6-13)9-3-2-7-27-20(25)31-19(34)15-17(23)30-18(24)16(21)29-15/h13H,2-11H2,1H3,(H2,22,26)(H,28,33)(H4,23,24,30)(H3,25,27,31,34).

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 496.02 g/mol, XLogP of -0.53, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[3-(1-aminoethylideneamino)propanoylamino]piperidin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59641724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).