1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea

C23H23Cl2N9O2 — CID 11016858

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea (PubChem CID 11016858) has the molecular formula C23H23Cl2N9O2 and a molecular weight of 528.40 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
• PubChem CID: 11016858
• Molecular Formula: C23H23Cl2N9O2
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.14
• IUPAC Name: 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
• SMILES: CCn1cc2c(nc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)n3nc(-c4ccco4)nc23)n1
• InChI: InChI=1S/C23H23Cl2N9O2/c1-2-33-14-17-19(30-33)28-22(34-21(17)27-20(31-34)18-4-3-13-36-18)29-23(35)26-15-5-7-16(8-6-15)32(11-9-24)12-10-25/h3-8,13-14H,2,9-12H2,1H3,(H2,26,28,29,30,35)
• InChIKey: XHYAURQQCDPPEC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 118.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?

The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea (CID 11016858) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea.

What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?

The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea is CCn1cc2c(nc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)n3nc(-c4ccco4)nc23)n1.

What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?

The InChIKey is XHYAURQQCDPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N9O2/c1-2-33-14-17-19(30-33)28-22(34-21(17)27-20(31-34)18-4-3-13-36-18)29-23(35)26-15-5-7-16(8-6-15)32(11-9-24)12-10-25/h3-8,13-14H,2,9-12H2,1H3,(H2,26,28,29,30,35).

What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea?

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea has a molecular weight of 528.40 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea is sourced from PubChem (CID 11016858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).