2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide

C31H33N5O7 — CID 123180244

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 123180244) has the molecular formula C31H33N5O7 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 123180244
• Molecular Formula: C31H33N5O7
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CC(/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C31H33N5O7/c1-41-21-11-8-19(9-12-21)16-24(28(38)33-14-15-36-29(39)22-6-4-5-7-23(22)30(36)40)34-31(32)35-27(37)18-20-10-13-25(42-2)26(17-20)43-3/h4-13,17,24H,14-16,18H2,1-3H3,(H,33,38)(H3,32,34,35,37)
• InChIKey: KHWJYCWZRLBLQK-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 161.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	1.71
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide (CID 123180244) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CC(/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is KHWJYCWZRLBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7/c1-41-21-11-8-19(9-12-21)16-24(28(38)33-14-15-36-29(39)22-6-4-5-7-23(22)30(36)40)34-31(32)35-27(37)18-20-10-13-25(42-2)26(17-20)43-3/h4-13,17,24H,14-16,18H2,1-3H3,(H,33,38)(H3,32,34,35,37).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 587.63 g/mol, XLogP of 1.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 123180244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).