1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one

C18H28N2O2 — CID 124682725

IUPAC1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)N2CC[C@H](N)C[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O2/c1-3-12-22-17-7-4-15(5-8-17)6-9-18(21)20-11-10-16(19)13-14(20)2/h4-5,7-8,14,16H,3,6,9-13,19H2,1-2H3/t14-,16-/m0/s1
InChIKeyARECACCOALSPEN-HOCLYGCPSA-N
MW304.43 g/mol
LogP2.75
Rot. Bonds6

About 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one

1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one (PubChem CID 124682725) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
PubChem CID124682725
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)N2CC[C@H](N)C[C@@H]2C)cc1
InChIInChI=1S/C18H28N2O2/c1-3-12-22-17-7-4-15(5-8-17)6-9-18(21)20-11-10-16(19)13-14(20)2/h4-5,7-8,14,16H,3,6,9-13,19H2,1-2H3/t14-,16-/m0/s1
InChIKeyARECACCOALSPEN-HOCLYGCPSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(4-butylphenyl)ethanone
CID 124683352
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one
CID 124691223
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124689344
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124691321
1-[3-(4-propoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 119166313
1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one
CID 124693823
3-[3-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-oxopropoxy]benzamide
CID 124691675
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-[(4-butoxyphenyl)methyl]-2-methylpiperidin-4-amine
CID 75509563
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124689352

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one (CID 124682725) is 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one is CCCOc1ccc(CCC(=O)N2CC[C@H](N)C[C@@H]2C)cc1.
What is the InChIKey of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
The InChIKey is ARECACCOALSPEN-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-3-12-22-17-7-4-15(5-8-17)6-9-18(21)20-11-10-16(19)13-14(20)2/h4-5,7-8,14,16H,3,6,9-13,19H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one?
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 124682725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).