(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride

C18H28Cl2N2O3 — CID 120815276

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(N)C(C)(C)C2)cc1OC.Cl
InChIInChI=1S/C18H27ClN2O3.ClH/c1-5-8-24-16-13(19)9-12(10-14(16)23-4)17(22)21-7-6-15(20)18(2,3)11-21;/h9-10,15H,5-8,11,20H2,1-4H3;1H
InChIKeyXEFDSVQLZNMXPC-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.76
Rot. Bonds5

About (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride (PubChem CID 120815276) has the molecular formula C18H28Cl2N2O3 and a molecular weight of 391.34 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
PubChem CID120815276
Molecular FormulaC18H28Cl2N2O3
Molecular Weight391.34 g/mol
Exact Mass390.15
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(N)C(C)(C)C2)cc1OC.Cl
InChIInChI=1S/C18H27ClN2O3.ClH/c1-5-8-24-16-13(19)9-12(10-14(16)23-4)17(22)21-7-6-15(20)18(2,3)11-21;/h9-10,15H,5-8,11,20H2,1-4H3;1H
InChIKeyXEFDSVQLZNMXPC-UHFFFAOYSA-N
XLogP3.76
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
[1-(3-chloro-5-methoxy-4-propoxybenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 60552365
(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120998089
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dichlorophenyl)methanone;hydrochloride
CID 120816240
[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
CID 119664059
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119484252
(3R,4R)-1-(3-chloro-5-methoxy-4-propoxybenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979083
4-(3-chloro-5-methoxy-4-propoxybenzoyl)morpholine-2-carboxylic acid
CID 119239798
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride (CID 120815276) is (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride is CCCOc1c(Cl)cc(C(=O)N2CCC(N)C(C)(C)C2)cc1OC.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
The InChIKey is XEFDSVQLZNMXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3.ClH/c1-5-8-24-16-13(19)9-12(10-14(16)23-4)17(22)21-7-6-15(20)18(2,3)11-21;/h9-10,15H,5-8,11,20H2,1-4H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride has a molecular weight of 391.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 120815276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).