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

C33H42N6O6 — CID 54769793

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

N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (PubChem CID 54769793) has the molecular formula C33H42N6O6 and a molecular weight of 618.74 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
• PubChem CID: 54769793
• Molecular Formula: C33H42N6O6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.32
• IUPAC Name: N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
• SMILES: CCc1ccc(C(=O)Nc2cc(C(=O)N=C(N)N)ccc2OCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1
• InChI: InChI=1S/C33H42N6O6/c1-5-22-6-8-23(9-7-22)31(40)36-26-20-24(32(41)37-33(34)35)10-12-27(26)45-19-18-38-14-16-39(17-15-38)21-25-11-13-28(42-2)30(44-4)29(25)43-3/h6-13,20H,5,14-19,21H2,1-4H3,(H,36,40)(H4,34,35,37,41)
• InChIKey: NTWNSVNMUKHPBM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 153.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
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)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?

The IUPAC name of N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (CID 54769793) is N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

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

The canonical SMILES for N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is CCc1ccc(C(=O)Nc2cc(C(=O)N=C(N)N)ccc2OCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1.

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

The InChIKey is NTWNSVNMUKHPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O6/c1-5-22-6-8-23(9-7-22)31(40)36-26-20-24(32(41)37-33(34)35)10-12-27(26)45-19-18-38-14-16-39(17-15-38)21-25-11-13-28(42-2)30(44-4)29(25)43-3/h6-13,20H,5,14-19,21H2,1-4H3,(H,36,40)(H4,34,35,37,41).

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

N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide has a molecular weight of 618.74 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(diaminomethylidene)-3-[(4-ethylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 54769793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).