1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one

C18H28N2O2 — CID 124691222

IUPAC1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CC[C@H](N)C[C@H]2C)c1
InChIInChI=1S/C18H28N2O2/c1-14-6-5-7-17(12-14)22-11-4-3-8-18(21)20-10-9-16(19)13-15(20)2/h5-7,12,15-16H,3-4,8-11,13,19H2,1-2H3/t15-,16+/m1/s1
InChIKeyOYCSUMAZIYQOEQ-CVEARBPZSA-N
MW304.43 g/mol
LogP2.88
Rot. Bonds6

About 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one

1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one (PubChem CID 124691222) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
PubChem CID124691222
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CC[C@H](N)C[C@H]2C)c1
InChIInChI=1S/C18H28N2O2/c1-14-6-5-7-17(12-14)22-11-4-3-8-18(21)20-10-9-16(19)13-15(20)2/h5-7,12,15-16H,3-4,8-11,13,19H2,1-2H3/t15-,16+/m1/s1
InChIKeyOYCSUMAZIYQOEQ-CVEARBPZSA-N
XLogP2.88
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 ≤ 52.88
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-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
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,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 99607444
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687501
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124689447
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124691389
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 120819975
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
2-[1-[5-(3-methylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178022

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The IUPAC name of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one (CID 124691222) is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The canonical SMILES for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one is Cc1cccc(OCCCCC(=O)N2CC[C@H](N)C[C@H]2C)c1.
What is the InChIKey of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
The InChIKey is OYCSUMAZIYQOEQ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-6-5-7-17(12-14)22-11-4-3-8-18(21)20-10-9-16(19)13-15(20)2/h5-7,12,15-16H,3-4,8-11,13,19H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one?
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one is sourced from PubChem (CID 124691222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).