2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone

C20H39IN4O2 — CID 170361676

IUPAC2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone
SMILESCC(C)OCCCN1CC(C)N(CC(=O)N2CCN(C(C)I)CC2)C(C)C1
InChIInChI=1S/C20H39IN4O2/c1-16(2)27-12-6-7-22-13-17(3)25(18(4)14-22)15-20(26)24-10-8-23(9-11-24)19(5)21/h16-19H,6-15H2,1-5H3
InChIKeyWGWLMYJYHFYMMH-UHFFFAOYSA-N
MW494.46 g/mol
LogP2.12
Rot. Bonds8

About 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone

2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone (PubChem CID 170361676) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone
PubChem CID170361676
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Name2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone
SMILESCC(C)OCCCN1CC(C)N(CC(=O)N2CCN(C(C)I)CC2)C(C)C1
InChIInChI=1S/C20H39IN4O2/c1-16(2)27-12-6-7-22-13-17(3)25(18(4)14-22)15-20(26)24-10-8-23(9-11-24)19(5)21/h16-19H,6-15H2,1-5H3
InChIKeyWGWLMYJYHFYMMH-UHFFFAOYSA-N
XLogP2.12
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371807
2-[(2R,6S)-4-(2,2-difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170529535
CID 175626905
CID 175626905
2-[4-(2,2-Difluoro-3-pentan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 175629692
2-[4-(2,2-Difluoro-3-propan-2-yloxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 175635797
2-[2,6-Dimethyl-4-(2-propan-2-yloxyethyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170361677
2-[2,6-Dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170363840
2-[4-(2-Ethoxyethyl)-2,6-dimethylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 170363841
2-[4-(3-Propan-2-yloxypropyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371298
2-[4-(2-Propan-2-yloxyethyl)piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371299
1-(4-Ethylpiperazin-1-yl)-2-[4-(3-propan-2-yloxypropyl)piperazin-1-yl]ethanone
CID 170371804
2-[4-(3-Methoxypropyl)-2,6-dimethylpiperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 170371805

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone (CID 170361676) is 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone is CC(C)OCCCN1CC(C)N(CC(=O)N2CCN(C(C)I)CC2)C(C)C1.
What is the InChIKey of 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone?
The InChIKey is WGWLMYJYHFYMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39IN4O2/c1-16(2)27-12-6-7-22-13-17(3)25(18(4)14-22)15-20(26)24-10-8-23(9-11-24)19(5)21/h16-19H,6-15H2,1-5H3.
What are the key properties of 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone?
2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone has a molecular weight of 494.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(3-propan-2-yloxypropyl)piperazin-1-yl]-1-[4-(1-iodoethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 170361676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).