1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea

C26H23Cl4N5O — CID 69237454

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea (PubChem CID 69237454) has the molecular formula C26H23Cl4N5O and a molecular weight of 563.32 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea.

Molecular Properties

• Compound Name: 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea
• PubChem CID: 69237454
• Molecular Formula: C26H23Cl4N5O
• Molecular Weight: 563.32 g/mol
• Exact Mass: 561.07
• IUPAC Name: 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea
• SMILES: O=C(NNc1cc(-c2cc(Cl)ccc2Cl)nc2ccccc12)Nc1ccc(N(CCCl)CCCl)cc1
• InChI: InChI=1S/C26H23Cl4N5O/c27-11-13-35(14-12-28)19-8-6-18(7-9-19)31-26(36)34-33-25-16-24(21-15-17(29)5-10-22(21)30)32-23-4-2-1-3-20(23)25/h1-10,15-16H,11-14H2,(H,32,33)(H2,31,34,36)
• InChIKey: HFDPQTYPZGYCCG-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.32
LogP ≤ 5	7.64
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea?

The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea (CID 69237454) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea.

What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea?

The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea is O=C(NNc1cc(-c2cc(Cl)ccc2Cl)nc2ccccc12)Nc1ccc(N(CCCl)CCCl)cc1.

What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea?

The InChIKey is HFDPQTYPZGYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl4N5O/c27-11-13-35(14-12-28)19-8-6-18(7-9-19)31-26(36)34-33-25-16-24(21-15-17(29)5-10-22(21)30)32-23-4-2-1-3-20(23)25/h1-10,15-16H,11-14H2,(H,32,33)(H2,31,34,36).

What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea?

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea has a molecular weight of 563.32 g/mol, XLogP of 7.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[[2-(2,5-dichlorophenyl)quinolin-4-yl]amino]urea is sourced from PubChem (CID 69237454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).