2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide

C33H42ClN5O5 — CID 66638503

About 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide (PubChem CID 66638503) has the molecular formula C33H42ClN5O5 and a molecular weight of 624.18 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 66638503
• Molecular Formula: C33H42ClN5O5
• Molecular Weight: 624.18 g/mol
• Exact Mass: 623.29
• IUPAC Name: 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide
• SMILES: CC(O)CN(Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(OCCCN(C)C)cc2)c1)CC(C)O
• InChI: InChI=1S/C33H42ClN5O5/c1-23(40)20-39(21-24(2)41)22-26-7-5-8-27(17-26)32(42)36-31-14-11-28(34)18-30(31)33(43)37-35-19-25-9-12-29(13-10-25)44-16-6-15-38(3)4/h5,7-14,17-19,23-24,40-41H,6,15-16,20-22H2,1-4H3,(H,36,42)(H,37,43)
• InChIKey: OJILUEHLNKLDEB-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 126.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.18
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide (CID 66638503) is 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide.

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

The canonical SMILES for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide is CC(O)CN(Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2ccc(OCCCN(C)C)cc2)c1)CC(C)O.

What is the InChIKey of 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide?

The InChIKey is OJILUEHLNKLDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN5O5/c1-23(40)20-39(21-24(2)41)22-26-7-5-8-27(17-26)32(42)36-31-14-11-28(34)18-30(31)33(43)37-35-19-25-9-12-29(13-10-25)44-16-6-15-38(3)4/h5,7-14,17-19,23-24,40-41H,6,15-16,20-22H2,1-4H3,(H,36,42)(H,37,43).

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

2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide has a molecular weight of 624.18 g/mol, XLogP of 4.25, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-chloro-N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 66638503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).