2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide

C34H41N5O5 — CID 23107903

About 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 23107903) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 23107903
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: Cc1ccc(/C=N/NC(=O)c2cc(N3CCCC3=O)ccc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1C
• InChI: InChI=1S/C34H41N5O5/c1-22-10-11-26(15-23(22)2)18-35-37-34(44)30-17-29(39-14-6-9-32(39)42)12-13-31(30)36-33(43)28-8-5-7-27(16-28)21-38(19-24(3)40)20-25(4)41/h5,7-8,10-13,15-18,24-25,40-41H,6,9,14,19-21H2,1-4H3,(H,36,43)(H,37,44)/b35-18+
• InChIKey: JOGOXKAYQSOFGM-MWBNBJEGSA-N
• XLogP: 4.01
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 23107903) is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide is Cc1ccc(/C=N/NC(=O)c2cc(N3CCCC3=O)ccc2NC(=O)c2cccc(CN(CC(C)O)CC(C)O)c2)cc1C.

What is the InChIKey of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is JOGOXKAYQSOFGM-MWBNBJEGSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-22-10-11-26(15-23(22)2)18-35-37-34(44)30-17-29(39-14-6-9-32(39)42)12-13-31(30)36-33(43)28-8-5-7-27(16-28)21-38(19-24(3)40)20-25(4)41/h5,7-8,10-13,15-18,24-25,40-41H,6,9,14,19-21H2,1-4H3,(H,36,43)(H,37,44)/b35-18+.

What are the key properties of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide?

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 599.73 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 23107903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).