1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C38H43N5O6 — CID 5064541

About 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 5064541) has the molecular formula C38H43N5O6 and a molecular weight of 665.79 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 5064541
• Molecular Formula: C38H43N5O6
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.32
• IUPAC Name: 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C38H43N5O6/c1-2-39-38(45)40-24-28-4-3-5-32(22-28)29-10-12-31(13-11-29)37-48-35(23-36(49-37)30-8-6-27(26-44)7-9-30)25-41-18-20-42(21-19-41)33-14-16-34(17-15-33)43(46)47/h3-17,22,35-37,44H,2,18-21,23-26H2,1H3,(H2,39,40,45)
• InChIKey: KPFWQFVIFVRTDM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 129.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 5064541) is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is KPFWQFVIFVRTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O6/c1-2-39-38(45)40-24-28-4-3-5-32(22-28)29-10-12-31(13-11-29)37-48-35(23-36(49-37)30-8-6-27(26-44)7-9-30)25-41-18-20-42(21-19-41)33-14-16-34(17-15-33)43(46)47/h3-17,22,35-37,44H,2,18-21,23-26H2,1H3,(H2,39,40,45).

What are the key properties of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 665.79 g/mol, XLogP of 5.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 5064541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).