N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine

C33H36Cl2N8O3 — CID 54152649

About N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine

N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine (PubChem CID 54152649) has the molecular formula C33H36Cl2N8O3 and a molecular weight of 663.61 g/mol. Its IUPAC name is N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine
• PubChem CID: 54152649
• Molecular Formula: C33H36Cl2N8O3
• Molecular Weight: 663.61 g/mol
• Exact Mass: 662.23
• IUPAC Name: N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine
• SMILES: CN1CCN=C1Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C33H36Cl2N8O3/c1-40-13-12-37-32(40)39-25-3-5-26(6-4-25)41-14-16-42(17-15-41)27-7-9-28(10-8-27)44-19-29-20-45-33(46-29,21-43-23-36-22-38-43)30-11-2-24(34)18-31(30)35/h2-11,18,22-23,29H,12-17,19-21H2,1H3,(H,37,39)/t29-,33-/m1/s1
• InChIKey: OIUUGQGJOYHNGQ-CYTLCNBWSA-N
• XLogP: 4.97
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine?

The IUPAC name of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine (CID 54152649) is N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine.

What is the SMILES notation for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine?

The canonical SMILES for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine is CN1CCN=C1Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine?

The InChIKey is OIUUGQGJOYHNGQ-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H36Cl2N8O3/c1-40-13-12-37-32(40)39-25-3-5-26(6-4-25)41-14-16-42(17-15-41)27-7-9-28(10-8-27)44-19-29-20-45-33(46-29,21-43-23-36-22-38-43)30-11-2-24(34)18-31(30)35/h2-11,18,22-23,29H,12-17,19-21H2,1H3,(H,37,39)/t29-,33-/m1/s1.

What are the key properties of N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine?

N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine has a molecular weight of 663.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1-methyl-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 54152649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).