2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide

C27H29ClN4O4 — CID 66639120

About 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide

2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide (PubChem CID 66639120) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
• PubChem CID: 66639120
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
• SMILES: Cc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CN(CCO)CCO)c2)cc1
• InChI: InChI=1S/C27H29ClN4O4/c1-19-5-7-20(8-6-19)17-29-31-27(36)24-16-23(28)9-10-25(24)30-26(35)22-4-2-3-21(15-22)18-32(11-13-33)12-14-34/h2-10,15-17,33-34H,11-14,18H2,1H3,(H,30,35)(H,31,36)
• InChIKey: FNJYYQXYXKYXDH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide?

The IUPAC name of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide (CID 66639120) is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide.

What is the SMILES notation for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide?

The canonical SMILES for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Cl)ccc2NC(=O)c2cccc(CN(CCO)CCO)c2)cc1.

What is the InChIKey of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide?

The InChIKey is FNJYYQXYXKYXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-19-5-7-20(8-6-19)17-29-31-27(36)24-16-23(28)9-10-25(24)30-26(35)22-4-2-3-21(15-22)18-32(11-13-33)12-14-34/h2-10,15-17,33-34H,11-14,18H2,1H3,(H,30,35)(H,31,36).

What are the key properties of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide?

2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 509.01 g/mol, XLogP of 3.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66639120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).