N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide

C31H38Cl2N6O5 — CID 54423708

About N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide

N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide (PubChem CID 54423708) has the molecular formula C31H38Cl2N6O5 and a molecular weight of 645.59 g/mol. Its IUPAC name is N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide
• PubChem CID: 54423708
• Molecular Formula: C31H38Cl2N6O5
• Molecular Weight: 645.59 g/mol
• Exact Mass: 644.23
• IUPAC Name: N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide
• SMILES: O=C(NCCN1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)N1CCOCC1
• InChI: InChI=1S/C31H38Cl2N6O5/c32-24-1-6-28(29(33)19-24)31(22-37-9-7-34-23-37)43-21-27(44-31)20-42-26-4-2-25(3-5-26)38-13-11-36(12-14-38)10-8-35-30(40)39-15-17-41-18-16-39/h1-7,9,19,23,27H,8,10-18,20-22H2,(H,35,40)/t27-,31-/m1/s1
• InChIKey: WCOUHIVQMSEQLQ-DLFZDVPBSA-N
• XLogP: 3.70
• TPSA: 93.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide?

The IUPAC name of N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide (CID 54423708) is N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide.

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

The canonical SMILES for N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide is O=C(NCCN1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)N1CCOCC1.

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

The InChIKey is WCOUHIVQMSEQLQ-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H38Cl2N6O5/c32-24-1-6-28(29(33)19-24)31(22-37-9-7-34-23-37)43-21-27(44-31)20-42-26-4-2-25(3-5-26)38-13-11-36(12-14-38)10-8-35-30(40)39-15-17-41-18-16-39/h1-7,9,19,23,27H,8,10-18,20-22H2,(H,35,40)/t27-,31-/m1/s1.

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

N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide has a molecular weight of 645.59 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 54423708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).