1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide

C31H45Cl2N5O4 — CID 144680482

About 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide

1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 144680482) has the molecular formula C31H45Cl2N5O4 and a molecular weight of 622.64 g/mol. Its IUPAC name is 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 144680482
• Molecular Formula: C31H45Cl2N5O4
• Molecular Weight: 622.64 g/mol
• Exact Mass: 621.28
• IUPAC Name: 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: CC.CC.CN(C)C(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1.Clc1cccc(Cl)c1
• InChI: InChI=1S/C21H29N5O4.C6H4Cl2.2C2H6/c1-23(2)21(27)26-11-9-25(10-12-26)17-3-5-18(6-4-17)28-14-19-15-29-20(30-19)13-24-8-7-22-16-24;7-5-2-1-3-6(8)4-5;2*1-2/h3-8,16,19-20H,9-15H2,1-2H3;1-4H;2*1-2H3
• InChIKey: GEBCOIAKOAOIFA-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 72.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

The IUPAC name of 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide (CID 144680482) is 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide is CC.CC.CN(C)C(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1.Clc1cccc(Cl)c1.

What is the InChIKey of 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

The InChIKey is GEBCOIAKOAOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4.C6H4Cl2.2C2H6/c1-23(2)21(27)26-11-9-25(10-12-26)17-3-5-18(6-4-17)28-14-19-15-29-20(30-19)13-24-8-7-22-16-24;7-5-2-1-3-6(8)4-5;2*1-2/h3-8,16,19-20H,9-15H2,1-2H3;1-4H;2*1-2H3.

What are the key properties of 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide?

1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 622.64 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichlorobenzene;ethane;4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 144680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).