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

C31H40Cl2N6O4 — CID 70501600

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

1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea (PubChem CID 70501600) has the molecular formula C31H40Cl2N6O4 and a molecular weight of 631.61 g/mol. Its IUPAC name is 1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea
• PubChem CID: 70501600
• Molecular Formula: C31H40Cl2N6O4
• Molecular Weight: 631.61 g/mol
• Exact Mass: 630.25
• IUPAC Name: 1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea
• SMILES: CCCCNC(=O)NCCN1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C31H40Cl2N6O4/c1-2-3-10-35-30(40)36-12-14-37-15-17-39(18-16-37)25-5-7-26(8-6-25)41-20-27-21-42-31(43-27,22-38-13-11-34-23-38)28-9-4-24(32)19-29(28)33/h4-9,11,13,19,23,27H,2-3,10,12,14-18,20-22H2,1H3,(H2,35,36,40)/t27-,31-/m1/s1
• InChIKey: SEWKZXSYUIUAEM-DLFZDVPBSA-N
• XLogP: 4.76
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea (CID 70501600) is 1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea.

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

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

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

The InChIKey is SEWKZXSYUIUAEM-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H40Cl2N6O4/c1-2-3-10-35-30(40)36-12-14-37-15-17-39(18-16-37)25-5-7-26(8-6-25)41-20-27-21-42-31(43-27,22-38-13-11-34-23-38)28-9-4-24(32)19-29(28)33/h4-9,11,13,19,23,27H,2-3,10,12,14-18,20-22H2,1H3,(H2,35,36,40)/t27-,31-/m1/s1.

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

1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea has a molecular weight of 631.61 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 70501600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).