3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea

C35H42Cl2N8O4 — CID 89364146

About 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea

3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea (PubChem CID 89364146) has the molecular formula C35H42Cl2N8O4 and a molecular weight of 709.68 g/mol. Its IUPAC name is 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea.

Molecular Properties

• Compound Name: 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea
• PubChem CID: 89364146
• Molecular Formula: C35H42Cl2N8O4
• Molecular Weight: 709.68 g/mol
• Exact Mass: 708.27
• IUPAC Name: 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea
• SMILES: [H]/N=C/N(C(=O)NC(C)CC)c1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@](Cn5cncn5)(C5C=CC(Cl)=CC5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C35H42Cl2N8O4/c1-3-25(2)41-34(46)45(22-38)29-7-5-27(6-8-29)42-14-16-43(17-15-42)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-44-24-39-23-40-44)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31-33,38H,3,14-17,19-21H2,1-2H3,(H,41,46)/b38-22+/t25?,31-,32?,33?,35-/m0/s1
• InChIKey: QOMDCKWTYIGEJE-LWGUFKLNSA-N
• XLogP: 5.63
• TPSA: 121.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea?

The IUPAC name of 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea (CID 89364146) is 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea.

What is the SMILES notation for 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea?

The canonical SMILES for 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea is [H]/N=C/N(C(=O)NC(C)CC)c1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@](Cn5cncn5)(C5C=CC(Cl)=CC5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea?

The InChIKey is QOMDCKWTYIGEJE-LWGUFKLNSA-N. The full InChI is InChI=1S/C35H42Cl2N8O4/c1-3-25(2)41-34(46)45(22-38)29-7-5-27(6-8-29)42-14-16-43(17-15-42)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-44-24-39-23-40-44)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31-33,38H,3,14-17,19-21H2,1-2H3,(H,41,46)/b38-22+/t25?,31-,32?,33?,35-/m0/s1.

What are the key properties of 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea?

3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea has a molecular weight of 709.68 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-1-[4-[4-[4-[[(2R,4S)-2-(4,6-dichlorocyclohexa-2,4-dien-1-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methanimidoylurea is sourced from PubChem (CID 89364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).