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

C31H37ClN6O6 — CID 54770013

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

3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (PubChem CID 54770013) has the molecular formula C31H37ClN6O6 and a molecular weight of 625.13 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

Molecular Properties

• Compound Name: 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
• PubChem CID: 54770013
• Molecular Formula: C31H37ClN6O6
• Molecular Weight: 625.13 g/mol
• Exact Mass: 624.25
• IUPAC Name: 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-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)c3ccc(Cl)cc3)CC2)c(OC)c1OC
• InChI: InChI=1S/C31H37ClN6O6/c1-41-26-11-7-22(27(42-2)28(26)43-3)19-38-14-12-37(13-15-38)16-17-44-25-10-6-21(30(40)36-31(33)34)18-24(25)35-29(39)20-4-8-23(32)9-5-20/h4-11,18H,12-17,19H2,1-3H3,(H,35,39)(H4,33,34,36,40)
• InChIKey: UOQCXICMAPYBFQ-UHFFFAOYSA-N
• XLogP: 3.23
• 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	625.13
LogP ≤ 5	3.23
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 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide?

The IUPAC name of 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (CID 54770013) is 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

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

The canonical SMILES for 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-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)c3ccc(Cl)cc3)CC2)c(OC)c1OC.

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

The InChIKey is UOQCXICMAPYBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O6/c1-41-26-11-7-22(27(42-2)28(26)43-3)19-38-14-12-37(13-15-38)16-17-44-25-10-6-21(30(40)36-31(33)34)18-24(25)35-29(39)20-4-8-23(32)9-5-20/h4-11,18H,12-17,19H2,1-3H3,(H,35,39)(H4,33,34,36,40).

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

3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide has a molecular weight of 625.13 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorobenzoyl)amino]-N-(diaminomethylidene)-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 54770013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).