9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide

C33H32Cl2N6O3 — CID 87746997

About 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide

9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide (PubChem CID 87746997) has the molecular formula C33H32Cl2N6O3 and a molecular weight of 631.56 g/mol. Its IUPAC name is 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide.

Molecular Properties

• Compound Name: 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide
• PubChem CID: 87746997
• Molecular Formula: C33H32Cl2N6O3
• Molecular Weight: 631.56 g/mol
• Exact Mass: 630.19
• IUPAC Name: 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide
• SMILES: CNC(=O)c1cccc2c(Nc3cc(CO)cc(NC(=O)Nc4ccc(N(CCCl)CCCl)cc4)c3)c3ccccc3nc12
• InChI: InChI=1S/C33H32Cl2N6O3/c1-36-32(43)28-7-4-6-27-30(26-5-2-3-8-29(26)40-31(27)28)37-23-17-21(20-42)18-24(19-23)39-33(44)38-22-9-11-25(12-10-22)41(15-13-34)16-14-35/h2-12,17-19,42H,13-16,20H2,1H3,(H,36,43)(H,37,40)(H2,38,39,44)
• InChIKey: RTAKYWRWKABFES-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 118.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide?

The IUPAC name of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide (CID 87746997) is 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide.

What is the SMILES notation for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide?

The canonical SMILES for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide is CNC(=O)c1cccc2c(Nc3cc(CO)cc(NC(=O)Nc4ccc(N(CCCl)CCCl)cc4)c3)c3ccccc3nc12.

What is the InChIKey of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide?

The InChIKey is RTAKYWRWKABFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N6O3/c1-36-32(43)28-7-4-6-27-30(26-5-2-3-8-29(26)40-31(27)28)37-23-17-21(20-42)18-24(19-23)39-33(44)38-22-9-11-25(12-10-22)41(15-13-34)16-14-35/h2-12,17-19,42H,13-16,20H2,1H3,(H,36,43)(H,37,40)(H2,38,39,44).

What are the key properties of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide?

9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide has a molecular weight of 631.56 g/mol, XLogP of 6.91, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide is sourced from PubChem (CID 87746997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).