N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide

C26H35N5O6 — CID 57326443

About N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide

N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide (PubChem CID 57326443) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide.

Molecular Properties

• Compound Name: N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide
• PubChem CID: 57326443
• Molecular Formula: C26H35N5O6
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide
• SMILES: CCOc1ccc(C(=O)CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1C(=O)N=C(N)N
• InChI: InChI=1S/C26H35N5O6/c1-5-37-21-8-6-17(14-19(21)25(33)29-26(27)28)20(32)16-31-12-10-30(11-13-31)15-18-7-9-22(34-2)24(36-4)23(18)35-3/h6-9,14H,5,10-13,15-16H2,1-4H3,(H4,27,28,29,33)
• InChIKey: IEAMJZHQUACTHV-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 141.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide?

The IUPAC name of N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide (CID 57326443) is N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide.

What is the SMILES notation for N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide?

The canonical SMILES for N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide is CCOc1ccc(C(=O)CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1C(=O)N=C(N)N.

What is the InChIKey of N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide?

The InChIKey is IEAMJZHQUACTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-5-37-21-8-6-17(14-19(21)25(33)29-26(27)28)20(32)16-31-12-10-30(11-13-31)15-18-7-9-22(34-2)24(36-4)23(18)35-3/h6-9,14H,5,10-13,15-16H2,1-4H3,(H4,27,28,29,33).

What are the key properties of N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide?

N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide has a molecular weight of 513.60 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(diaminomethylidene)-2-ethoxy-5-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetyl]benzamide is sourced from PubChem (CID 57326443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).