[4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate

C32H30Cl2N4O3 — CID 44570831

About [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate

[4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate (PubChem CID 44570831) has the molecular formula C32H30Cl2N4O3 and a molecular weight of 589.52 g/mol. Its IUPAC name is [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate
• PubChem CID: 44570831
• Molecular Formula: C32H30Cl2N4O3
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.17
• IUPAC Name: [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate
• SMILES: COc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C)cccc12
• InChI: InChI=1S/C32H30Cl2N4O3/c1-21-6-5-8-26-30(21)36-27-9-4-3-7-25(27)31(26)37-28-20-22(10-15-29(28)40-2)35-32(39)41-24-13-11-23(12-14-24)38(18-16-33)19-17-34/h3-15,20H,16-19H2,1-2H3,(H,35,39)(H,36,37)
• InChIKey: MUXDTSNURGUAQQ-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate?

The IUPAC name of [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate (CID 44570831) is [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate.

What is the SMILES notation for [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate?

The canonical SMILES for [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate is COc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C)cccc12.

What is the InChIKey of [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate?

The InChIKey is MUXDTSNURGUAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O3/c1-21-6-5-8-26-30(21)36-27-9-4-3-7-25(27)31(26)37-28-20-22(10-15-29(28)40-2)35-32(39)41-24-13-11-23(12-14-24)38(18-16-33)19-17-34/h3-15,20H,16-19H2,1-2H3,(H,35,39)(H,36,37).

What are the key properties of [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate?

[4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate has a molecular weight of 589.52 g/mol, XLogP of 8.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis(2-chloroethyl)amino]phenyl] N-[4-methoxy-3-[(4-methylacridin-9-yl)amino]phenyl]carbamate is sourced from PubChem (CID 44570831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).