1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone

C19H31N3O2 — CID 54852543

IUPAC1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCN(CCCN)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)16-7-4-5-8-17(16)24-15-18(23)22-13-11-21(12-14-22)10-6-9-20/h4-5,7-8H,6,9-15,20H2,1-3H3
InChIKeyTUHDZMAYENAMAH-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.86
Rot. Bonds6

About 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone

1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone (PubChem CID 54852543) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
PubChem CID54852543
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CCN(CCCN)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)16-7-4-5-8-17(16)24-15-18(23)22-13-11-21(12-14-22)10-6-9-20/h4-5,7-8H,6,9-15,20H2,1-3H3
InChIKeyTUHDZMAYENAMAH-UHFFFAOYSA-N
XLogP1.86
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 24658602
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 78806147
1-[4-(2-tert-butylphenoxy)butyl]piperidine
CID 2057725
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 95607032
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The IUPAC name of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone (CID 54852543) is 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone is CC(C)(C)c1ccccc1OCC(=O)N1CCN(CCCN)CC1.
What is the InChIKey of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The InChIKey is TUHDZMAYENAMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-19(2,3)16-7-4-5-8-17(16)24-15-18(23)22-13-11-21(12-14-22)10-6-9-20/h4-5,7-8H,6,9-15,20H2,1-3H3.
What are the key properties of 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone has a molecular weight of 333.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone is sourced from PubChem (CID 54852543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).