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

C20H31ClN2O2 — CID 119380450

IUPAC1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
SMILESCCCCCc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-2-3-4-6-16-8-10-17(11-9-16)19(23)12-13-20(24)22-14-5-7-18(21)15-22;/h8-11,18H,2-7,12-15,21H2,1H3;1H
InChIKeyNLHZFBJQEBBXIA-UHFFFAOYSA-N
MW366.93 g/mol
LogP3.75
Rot. Bonds8

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

1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride (PubChem CID 119380450) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
PubChem CID119380450
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
SMILESCCCCCc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-2-3-4-6-16-8-10-17(11-9-16)19(23)12-13-20(24)22-14-5-7-18(21)15-22;/h8-11,18H,2-7,12-15,21H2,1H3;1H
InChIKeyNLHZFBJQEBBXIA-UHFFFAOYSA-N
XLogP3.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
CID 119412248
1-(3-aminopiperidin-1-yl)-2-(4-butylphenyl)ethanone;hydrochloride
CID 119381458
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317
1-(3-aminopiperidin-1-yl)-4-(4-propoxyphenyl)butane-1,4-dione
CID 119377036
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-(3-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 115277223
1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
CID 154895459
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 95158971
methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
CID 167311588
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(3-aminopiperidin-1-yl)-4-(3,4-dichlorophenyl)butan-1-one;hydrochloride
CID 119379855

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride (CID 119380450) is 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride is CCCCCc1ccc(C(=O)CCC(=O)N2CCCC(N)C2)cc1.Cl.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is NLHZFBJQEBBXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.ClH/c1-2-3-4-6-16-8-10-17(11-9-16)19(23)12-13-20(24)22-14-5-7-18(21)15-22;/h8-11,18H,2-7,12-15,21H2,1H3;1H.
What are the key properties of 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride?
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 366.93 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119380450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).