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

C32H40N6O6 — CID 54769587

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

N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (PubChem CID 54769587) has the molecular formula C32H40N6O6 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
• PubChem CID: 54769587
• Molecular Formula: C32H40N6O6
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.30
• IUPAC Name: N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
• SMILES: COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3cccc(C)c3)CC2)c(OC)c1OC
• InChI: InChI=1S/C32H40N6O6/c1-21-6-5-7-22(18-21)30(39)35-25-19-23(31(40)36-32(33)34)8-10-26(25)44-17-16-37-12-14-38(15-13-37)20-24-9-11-27(41-2)29(43-4)28(24)42-3/h5-11,18-19H,12-17,20H2,1-4H3,(H,35,39)(H4,33,34,36,40)
• InChIKey: NGZZNFJMCZDTRQ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 153.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	2.88
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-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?

The IUPAC name of N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (CID 54769587) is N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

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

The canonical SMILES for N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is COc1ccc(CN2CCN(CCOc3ccc(C(=O)N=C(N)N)cc3NC(=O)c3cccc(C)c3)CC2)c(OC)c1OC.

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

The InChIKey is NGZZNFJMCZDTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6/c1-21-6-5-7-22(18-21)30(39)35-25-19-23(31(40)36-32(33)34)8-10-26(25)44-17-16-37-12-14-38(15-13-37)20-24-9-11-27(41-2)29(43-4)28(24)42-3/h5-11,18-19H,12-17,20H2,1-4H3,(H,35,39)(H4,33,34,36,40).

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

N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide has a molecular weight of 604.71 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(diaminomethylidene)-3-[(3-methylbenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 54769587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).