1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride

C21H33ClN2O4 — CID 119373019

IUPAC1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCC(N)CC2)cc1OCCC.Cl
InChIInChI=1S/C21H32N2O4.ClH/c1-3-13-26-19-7-5-16(15-20(19)27-14-4-2)18(24)6-8-21(25)23-11-9-17(22)10-12-23;/h5,7,15,17H,3-4,6,8-14,22H2,1-2H3;1H
InChIKeyMCUYRGHAWNGILC-UHFFFAOYSA-N
MW412.96 g/mol
LogP3.60
Rot. Bonds10

About 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride

1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 119373019) has the molecular formula C21H33ClN2O4 and a molecular weight of 412.96 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID119373019
Molecular FormulaC21H33ClN2O4
Molecular Weight412.96 g/mol
Exact Mass412.21
IUPAC Name1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCCOc1ccc(C(=O)CCC(=O)N2CCC(N)CC2)cc1OCCC.Cl
InChIInChI=1S/C21H32N2O4.ClH/c1-3-13-26-19-7-5-16(15-20(19)27-14-4-2)18(24)6-8-21(25)23-11-9-17(22)10-12-23;/h5,7,15,17H,3-4,6,8-14,22H2,1-2H3;1H
InChIKeyMCUYRGHAWNGILC-UHFFFAOYSA-N
XLogP3.60
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride
CID 119409422
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-(4-aminopiperidin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119373561
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119373343
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
N-(4-aminocyclohexyl)-3-ethoxy-4-propoxybenzamide
CID 119477535
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride (CID 119373019) is 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride is CCCOc1ccc(C(=O)CCC(=O)N2CCC(N)CC2)cc1OCCC.Cl.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is MCUYRGHAWNGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4.ClH/c1-3-13-26-19-7-5-16(15-20(19)27-14-4-2)18(24)6-8-21(25)23-11-9-17(22)10-12-23;/h5,7,15,17H,3-4,6,8-14,22H2,1-2H3;1H.
What are the key properties of 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride?
1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-4-(3,4-dipropoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119373019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).