N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide

C25H39N3O2+2 — CID 9259453

IUPACN-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CCOc2ccccc2)CC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37N3O2/c29-24(26-19-25-15-20-12-21(16-25)14-22(13-20)17-25)18-28-8-6-27(7-9-28)10-11-30-23-4-2-1-3-5-23/h1-5,20-22H,6-19H2,(H,26,29)/p+2
InChIKeyCCKVJECAZJEFMX-UHFFFAOYSA-P
MW413.61 g/mol
LogP0.18
Rot. Bonds8

About N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide

N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9259453) has the molecular formula C25H39N3O2+2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID9259453
Molecular FormulaC25H39N3O2+2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC NameN-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](CCOc2ccccc2)CC1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37N3O2/c29-24(26-19-25-15-20-12-21(16-25)14-22(13-20)17-25)18-28-8-6-27(7-9-28)10-11-30-23-4-2-1-3-5-23/h1-5,20-22H,6-19H2,(H,26,29)/p+2
InChIKeyCCKVJECAZJEFMX-UHFFFAOYSA-P
XLogP0.18
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-adamantylmethyl)-3-phenoxypropanamide
CID 26202952
N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549729
N-(cyclohexylcarbamoyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259448
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549823
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259983
2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 9259831
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259409
N-[2-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 2921835
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833521
N-(1-adamantylmethyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994308

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide (CID 9259453) is N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](CCOc2ccccc2)CC1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is CCKVJECAZJEFMX-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H37N3O2/c29-24(26-19-25-15-20-12-21(16-25)14-22(13-20)17-25)18-28-8-6-27(7-9-28)10-11-30-23-4-2-1-3-5-23/h1-5,20-22H,6-19H2,(H,26,29)/p+2.
What are the key properties of N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 413.61 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9259453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).