[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

C34H33Cl2N5O3 — CID 87747510

About [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (PubChem CID 87747510) has the molecular formula C34H33Cl2N5O3 and a molecular weight of 630.58 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
• PubChem CID: 87747510
• Molecular Formula: C34H33Cl2N5O3
• Molecular Weight: 630.58 g/mol
• Exact Mass: 629.20
• IUPAC Name: [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
• SMILES: CCC(=O)Nc1cc(COC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
• InChI: InChI=1S/C34H33Cl2N5O3/c1-2-32(42)37-25-19-23(22-44-34(43)39-24-11-13-27(14-12-24)41(17-15-35)18-16-36)20-26(21-25)38-33-28-7-3-5-9-30(28)40-31-10-6-4-8-29(31)33/h3-14,19-21H,2,15-18,22H2,1H3,(H,37,42)(H,38,40)(H,39,43)
• InChIKey: LIBSMZHCWYRAQI-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
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 [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The IUPAC name of [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (CID 87747510) is [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

What is the SMILES notation for [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The canonical SMILES for [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is CCC(=O)Nc1cc(COC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1.

What is the InChIKey of [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The InChIKey is LIBSMZHCWYRAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N5O3/c1-2-32(42)37-25-19-23(22-44-34(43)39-24-11-13-27(14-12-24)41(17-15-35)18-16-36)20-26(21-25)38-33-28-7-3-5-9-30(28)40-31-10-6-4-8-29(31)33/h3-14,19-21H,2,15-18,22H2,1H3,(H,37,42)(H,38,40)(H,39,43).

What are the key properties of [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate has a molecular weight of 630.58 g/mol, XLogP of 8.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is sourced from PubChem (CID 87747510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).