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

C18H26N2O3 — CID 119377036

IUPAC1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C18H26N2O3/c1-2-12-23-16-7-5-14(6-8-16)17(21)9-10-18(22)20-11-3-4-15(19)13-20/h5-8,15H,2-4,9-13,19H2,1H3
InChIKeyAJDWOMSVVBDDGT-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.39
Rot. Bonds7

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

1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione (PubChem CID 119377036) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
PubChem CID119377036
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1
InChIInChI=1S/C18H26N2O3/c1-2-12-23-16-7-5-14(6-8-16)17(21)9-10-18(22)20-11-3-4-15(19)13-20/h5-8,15H,2-4,9-13,19H2,1H3
InChIKeyAJDWOMSVVBDDGT-UHFFFAOYSA-N
XLogP2.39
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119377741
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
CID 119409422
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropoxy]benzamide
CID 124699526
1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55683627
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
CID 119412248
N-(2-aminoethyl)-1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-3-carboxamide
CID 119482116
1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
CID 119373019

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione (CID 119377036) is 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione is CCCOc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione?
The InChIKey is AJDWOMSVVBDDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-12-23-16-7-5-14(6-8-16)17(21)9-10-18(22)20-11-3-4-15(19)13-20/h5-8,15H,2-4,9-13,19H2,1H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione?
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione has a molecular weight of 318.42 g/mol, XLogP of 2.39, 7 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-propoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 119377036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).