[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate

C36H38Cl2N6O3 — CID 87745891

About [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate

[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate (PubChem CID 87745891) has the molecular formula C36H38Cl2N6O3 and a molecular weight of 673.65 g/mol. Its IUPAC name is [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate.

Molecular Properties

• Compound Name: [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
• PubChem CID: 87745891
• Molecular Formula: C36H38Cl2N6O3
• Molecular Weight: 673.65 g/mol
• Exact Mass: 672.24
• IUPAC Name: [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate
• SMILES: Cc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12
• InChI: InChI=1S/C36H38Cl2N6O3/c1-24-11-12-25(40-36(46)47-27-15-13-26(14-16-27)44(20-17-37)21-18-38)23-32(24)42-33-28-7-4-5-10-31(28)41-34-29(33)8-6-9-30(34)35(45)39-19-22-43(2)3/h4-16,23H,17-22H2,1-3H3,(H,39,45)(H,40,46)(H,41,42)
• InChIKey: RQAAOCGSCWDRFD-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.65
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?

The IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate (CID 87745891) is [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate.

What is the SMILES notation for [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?

The canonical SMILES for [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12.

What is the InChIKey of [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?

The InChIKey is RQAAOCGSCWDRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O3/c1-24-11-12-25(40-36(46)47-27-15-13-26(14-16-27)44(20-17-37)21-18-38)23-32(24)42-33-28-7-4-5-10-31(28)41-34-29(33)8-6-9-30(34)35(45)39-19-22-43(2)3/h4-16,23H,17-22H2,1-3H3,(H,39,45)(H,40,46)(H,41,42).

What are the key properties of [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate?

[4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate has a molecular weight of 673.65 g/mol, XLogP of 7.63, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis(2-chloroethyl)amino]phenyl] N-[3-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-4-methylphenyl]carbamate is sourced from PubChem (CID 87745891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).