4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one

C17H25ClN2O3 — CID 173330854

IUPAC4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)CCCN2CCC(N)C(Cl)C2)cc1OC
InChIInChI=1S/C17H25ClN2O3/c1-22-16-6-5-12(10-17(16)23-2)15(21)4-3-8-20-9-7-14(19)13(18)11-20/h5-6,10,13-14H,3-4,7-9,11,19H2,1-2H3
InChIKeyPJVRRGZHCVIPKR-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.31
Rot. Bonds7

About 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one

4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one (PubChem CID 173330854) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one
PubChem CID173330854
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)CCCN2CCC(N)C(Cl)C2)cc1OC
InChIInChI=1S/C17H25ClN2O3/c1-22-16-6-5-12(10-17(16)23-2)15(21)4-3-8-20-9-7-14(19)13(18)11-20/h5-6,10,13-14H,3-4,7-9,11,19H2,1-2H3
InChIKeyPJVRRGZHCVIPKR-UHFFFAOYSA-N
XLogP2.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
3-amino-1-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-one
CID 117415452
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3-amino-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82064904
1'-[4-(3,4-dimethoxyphenyl)-4-oxobutyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 70592114
1-[3-(4-methoxy-3-methylphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82064861
1-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxy-3-methoxyphenyl]-5-morpholin-4-ylpentan-1-one
CID 58456873
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
4-amino-1-(4-methoxy-3-propan-2-ylphenyl)butan-1-one
CID 82367309
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
4-amino-5-chloro-N-[[(3R,4S)-3-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 22941693

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one?
The IUPAC name of 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one (CID 173330854) is 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one.
What is the SMILES notation for 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one?
The canonical SMILES for 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one is COc1ccc(C(=O)CCCN2CCC(N)C(Cl)C2)cc1OC.
What is the InChIKey of 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one?
The InChIKey is PJVRRGZHCVIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-22-16-6-5-12(10-17(16)23-2)15(21)4-3-8-20-9-7-14(19)13(18)11-20/h5-6,10,13-14H,3-4,7-9,11,19H2,1-2H3.
What are the key properties of 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one?
4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one has a molecular weight of 340.85 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chloropiperidin-1-yl)-1-(3,4-dimethoxyphenyl)butan-1-one is sourced from PubChem (CID 173330854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).