1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione

C17H24N2O3 — CID 119381396

IUPAC1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C17H24N2O3/c1-2-22-15-7-5-13(6-8-15)16(20)9-10-17(21)19-11-3-4-14(18)12-19/h5-8,14H,2-4,9-12,18H2,1H3
InChIKeyICMRAXNJJQXQSN-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.00
Rot. Bonds6

About 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione

1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione (PubChem CID 119381396) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
PubChem CID119381396
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C17H24N2O3/c1-2-22-15-7-5-13(6-8-15)16(20)9-10-17(21)19-11-3-4-14(18)12-19/h5-8,14H,2-4,9-12,18H2,1H3
InChIKeyICMRAXNJJQXQSN-UHFFFAOYSA-N
XLogP2.00
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
N-(2-aminoethyl)-1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-3-carboxamide
CID 119482116
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119639024
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119520572
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119377741
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55497086

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione (CID 119381396) is 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione?
The InChIKey is ICMRAXNJJQXQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-22-15-7-5-13(6-8-15)16(20)9-10-17(21)19-11-3-4-14(18)12-19/h5-8,14H,2-4,9-12,18H2,1H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione?
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione has a molecular weight of 304.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 119381396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).