N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine

C29H37Cl2N5O3 — CID 13388888

About N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine

N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine (PubChem CID 13388888) has the molecular formula C29H37Cl2N5O3 and a molecular weight of 574.55 g/mol. Its IUPAC name is N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine
• PubChem CID: 13388888
• Molecular Formula: C29H37Cl2N5O3
• Molecular Weight: 574.55 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine
• SMILES: CC(C)NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C29H37Cl2N5O3/c1-22(2)33-10-12-34-13-15-36(16-14-34)24-4-6-25(7-5-24)37-18-26-19-38-29(39-26,20-35-11-9-32-21-35)27-8-3-23(30)17-28(27)31/h3-9,11,17,21-22,26,33H,10,12-16,18-20H2,1-2H3
• InChIKey: IVUMKCXFYOTYBJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 64.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine?

The IUPAC name of N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine (CID 13388888) is N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine.

What is the SMILES notation for N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine?

The canonical SMILES for N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine is CC(C)NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

What is the InChIKey of N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine?

The InChIKey is IVUMKCXFYOTYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N5O3/c1-22(2)33-10-12-34-13-15-36(16-14-34)24-4-6-25(7-5-24)37-18-26-19-38-29(39-26,20-35-11-9-32-21-35)27-8-3-23(30)17-28(27)31/h3-9,11,17,21-22,26,33H,10,12-16,18-20H2,1-2H3.

What are the key properties of N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine?

N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine has a molecular weight of 574.55 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]propan-2-amine is sourced from PubChem (CID 13388888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).