(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride

C17H26Cl2N2O3 — CID 119376097

IUPAC(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(N)CC2)cc1OC.Cl
InChIInChI=1S/C17H25ClN2O3.ClH/c1-3-4-9-23-16-14(18)10-12(11-15(16)22-2)17(21)20-7-5-13(19)6-8-20;/h10-11,13H,3-9,19H2,1-2H3;1H
InChIKeyZQURBOZCQTVFRX-UHFFFAOYSA-N
MW377.31 g/mol
LogP3.51
Rot. Bonds6

About (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride

(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride (PubChem CID 119376097) has the molecular formula C17H26Cl2N2O3 and a molecular weight of 377.31 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
PubChem CID119376097
Molecular FormulaC17H26Cl2N2O3
Molecular Weight377.31 g/mol
Exact Mass376.13
IUPAC Name(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(N)CC2)cc1OC.Cl
InChIInChI=1S/C17H25ClN2O3.ClH/c1-3-4-9-23-16-14(18)10-12(11-15(16)22-2)17(21)20-7-5-13(19)6-8-20;/h10-11,13H,3-9,19H2,1-2H3;1H
InChIKeyZQURBOZCQTVFRX-UHFFFAOYSA-N
XLogP3.51
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
CID 119664059
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 120815276
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119227
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
[1-(3-chloro-5-methoxy-4-propoxybenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 60552365
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride (CID 119376097) is (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride is CCCCOc1c(Cl)cc(C(=O)N2CCC(N)CC2)cc1OC.Cl.
What is the InChIKey of (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride?
The InChIKey is ZQURBOZCQTVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3.ClH/c1-3-4-9-23-16-14(18)10-12(11-15(16)22-2)17(21)20-7-5-13(19)6-8-20;/h10-11,13H,3-9,19H2,1-2H3;1H.
What are the key properties of (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride?
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride has a molecular weight of 377.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119376097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).