N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide

C20H23N5O4 — CID 89036822

About N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide

N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide (PubChem CID 89036822) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide
• PubChem CID: 89036822
• Molecular Formula: C20H23N5O4
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.18
• IUPAC Name: N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide
• SMILES: CNCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC/N=C/N)c1C2=O
• InChI: InChI=1S/C20H23N5O4/c1-22-6-8-24-11-2-4-13(26)17-15(11)19(28)18-14(27)5-3-12(16(18)20(17)29)25-9-7-23-10-21/h2-5,10,22,24-27H,6-9H2,1H3,(H2,21,23)
• InChIKey: RMUSVQQTMDEADA-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide?

The IUPAC name of N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide (CID 89036822) is N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide.

What is the SMILES notation for N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide?

The canonical SMILES for N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide is CNCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCC/N=C/N)c1C2=O.

What is the InChIKey of N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide?

The InChIKey is RMUSVQQTMDEADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-22-6-8-24-11-2-4-13(26)17-15(11)19(28)18-14(27)5-3-12(16(18)20(17)29)25-9-7-23-10-21/h2-5,10,22,24-27H,6-9H2,1H3,(H2,21,23).

What are the key properties of N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide?

N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide has a molecular weight of 397.44 g/mol, XLogP of 0.90, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide is sourced from PubChem (CID 89036822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).