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

C31H37N7O8 — CID 54769796

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

N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (PubChem CID 54769796) has the molecular formula C31H37N7O8 and a molecular weight of 635.68 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide
• PubChem CID: 54769796
• Molecular Formula: C31H37N7O8
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.27
• IUPAC Name: N-(diaminomethylidene)-3-[(2-nitrobenzoyl)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)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC
• InChI: InChI=1S/C31H37N7O8/c1-43-26-11-9-21(27(44-2)28(26)45-3)19-37-14-12-36(13-15-37)16-17-46-25-10-8-20(29(39)35-31(32)33)18-23(25)34-30(40)22-6-4-5-7-24(22)38(41)42/h4-11,18H,12-17,19H2,1-3H3,(H,34,40)(H4,32,33,35,39)
• InChIKey: YZVWKJMWZXLVFK-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 197.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide (CID 54769796) is N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide.

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

The canonical SMILES for N-(diaminomethylidene)-3-[(2-nitrobenzoyl)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)c3ccccc3[N+](=O)[O-])CC2)c(OC)c1OC.

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

The InChIKey is YZVWKJMWZXLVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O8/c1-43-26-11-9-21(27(44-2)28(26)45-3)19-37-14-12-36(13-15-37)16-17-46-25-10-8-20(29(39)35-31(32)33)18-23(25)34-30(40)22-6-4-5-7-24(22)38(41)42/h4-11,18H,12-17,19H2,1-3H3,(H,34,40)(H4,32,33,35,39).

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

N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide has a molecular weight of 635.68 g/mol, XLogP of 2.48, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(diaminomethylidene)-3-[(2-nitrobenzoyl)amino]-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzamide is sourced from PubChem (CID 54769796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).