3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide

C22H36N4O7 — CID 143787631

About 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide

3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide (PubChem CID 143787631) has the molecular formula C22H36N4O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide
• PubChem CID: 143787631
• Molecular Formula: C22H36N4O7
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.26
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide
• SMILES: CNc1c(C)c(C(=O)NCCN(C=O)CC(O)CO)c(C)c(C(=O)N(C)CC(O)CO)c1C
• InChI: InChI=1S/C22H36N4O7/c1-13-18(21(32)24-6-7-26(12-29)9-17(31)11-28)14(2)20(23-4)15(3)19(13)22(33)25(5)8-16(30)10-27/h12,16-17,23,27-28,30-31H,6-11H2,1-5H3,(H,24,32)
• InChIKey: IAHRZOBWQFBNEO-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 162.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide (CID 143787631) is 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide is CNc1c(C)c(C(=O)NCCN(C=O)CC(O)CO)c(C)c(C(=O)N(C)CC(O)CO)c1C.

What is the InChIKey of 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide?

The InChIKey is IAHRZOBWQFBNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O7/c1-13-18(21(32)24-6-7-26(12-29)9-17(31)11-28)14(2)20(23-4)15(3)19(13)22(33)25(5)8-16(30)10-27/h12,16-17,23,27-28,30-31H,6-11H2,1-5H3,(H,24,32).

What are the key properties of 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide?

3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide has a molecular weight of 468.55 g/mol, XLogP of -1.38, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-1-N-[2-[2,3-dihydroxypropyl(formyl)amino]ethyl]-3-N,2,4,6-tetramethyl-5-(methylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 143787631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).