9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide

C27H27Cl2N5O2 — CID 25017561

About 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide

9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide (PubChem CID 25017561) has the molecular formula C27H27Cl2N5O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide.

Molecular Properties

• Compound Name: 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide
• PubChem CID: 25017561
• Molecular Formula: C27H27Cl2N5O2
• Molecular Weight: 524.45 g/mol
• Exact Mass: 523.15
• IUPAC Name: 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide
• SMILES: CNC(=O)c1cccc2c(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)c3cccc(C)c3nc12
• InChI: InChI=1S/C27H27Cl2N5O2/c1-17-5-3-6-20-23(17)32-25-21(7-4-8-22(25)26(35)30-2)24(20)33-27(36)31-18-9-11-19(12-10-18)34(15-13-28)16-14-29/h3-12H,13-16H2,1-2H3,(H,30,35)(H2,31,32,33,36)
• InChIKey: HWCAQABMIRAISE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide?

The IUPAC name of 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide (CID 25017561) is 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide.

What is the SMILES notation for 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide?

The canonical SMILES for 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide is CNC(=O)c1cccc2c(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)c3cccc(C)c3nc12.

What is the InChIKey of 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide?

The InChIKey is HWCAQABMIRAISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O2/c1-17-5-3-6-20-23(17)32-25-21(7-4-8-22(25)26(35)30-2)24(20)33-27(36)31-18-9-11-19(12-10-18)34(15-13-28)16-14-29/h3-12H,13-16H2,1-2H3,(H,30,35)(H2,31,32,33,36).

What are the key properties of 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide?

9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide has a molecular weight of 524.45 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N,5-dimethylacridine-4-carboxamide is sourced from PubChem (CID 25017561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).