1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea

C30H32Cl2N8O4 — CID 125306883

About 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea

1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea (PubChem CID 125306883) has the molecular formula C30H32Cl2N8O4 and a molecular weight of 639.54 g/mol. Its IUPAC name is 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea
• PubChem CID: 125306883
• Molecular Formula: C30H32Cl2N8O4
• Molecular Weight: 639.54 g/mol
• Exact Mass: 638.19
• IUPAC Name: 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea
• SMILES: NNC(=O)Nc1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C30H32Cl2N8O4/c31-21-1-10-27(28(32)15-21)30(18-40-20-34-19-35-40)43-17-26(44-30)16-42-25-8-6-24(7-9-25)39-13-11-38(12-14-39)23-4-2-22(3-5-23)36-29(41)37-33/h1-10,15,19-20,26H,11-14,16-18,33H2,(H2,36,37,41)/t26-,30-/m0/s1
• InChIKey: DPUDRFOQNBKHMF-YZNIXAGQSA-N
• XLogP: 4.25
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.54
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
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': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea?

The IUPAC name of 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea (CID 125306883) is 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea.

What is the SMILES notation for 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea?

The canonical SMILES for 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea is NNC(=O)Nc1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea?

The InChIKey is DPUDRFOQNBKHMF-YZNIXAGQSA-N. The full InChI is InChI=1S/C30H32Cl2N8O4/c31-21-1-10-27(28(32)15-21)30(18-40-20-34-19-35-40)43-17-26(44-30)16-42-25-8-6-24(7-9-25)39-13-11-38(12-14-39)23-4-2-22(3-5-23)36-29(41)37-33/h1-10,15,19-20,26H,11-14,16-18,33H2,(H2,36,37,41)/t26-,30-/m0/s1.

What are the key properties of 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea?

1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea has a molecular weight of 639.54 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 125306883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).