(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide

C19H26N2O4 — CID 94820120

IUPAC(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
SMILESCC(=O)c1cccc(OCCCC(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)c1
InChIInChI=1S/C19H26N2O4/c1-13-8-9-16(19(20)24)12-21(13)18(23)7-4-10-25-17-6-3-5-15(11-17)14(2)22/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H2,20,24)/t13-,16-/m0/s1
InChIKeyYYFVDEFBTXKKJJ-BBRMVZONSA-N
MW346.43 g/mol
LogP2.16
Rot. Bonds7

About (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide

(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 94820120) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
PubChem CID94820120
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
SMILESCC(=O)c1cccc(OCCCC(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)c1
InChIInChI=1S/C19H26N2O4/c1-13-8-9-16(19(20)24)12-21(13)18(23)7-4-10-25-17-6-3-5-15(11-17)14(2)22/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H2,20,24)/t13-,16-/m0/s1
InChIKeyYYFVDEFBTXKKJJ-BBRMVZONSA-N
XLogP2.16
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.16
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

(3S,6R)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide
CID 94820119
1-[4-(3-acetylphenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166436
1-(4-hydroxybutanoyl)-6-methylpiperidine-3-carboxamide
CID 79201154
4-(3-acetylphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492322
4-(3-acetylphenoxy)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]butan-1-one
CID 120748950
(3R,6R)-1-[5-(4-methoxyphenyl)pentanoyl]-6-methylpiperidine-3-carboxamide
CID 95584894
4-(3-acetylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119647391
(3S,6R)-6-methyl-1-(2-phenoxyethyl)piperidine-3-carboxamide
CID 95342008
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
(3S,6S)-1-[3-(4-ethoxyphenyl)propanoyl]-6-methylpiperidine-3-carboxamide
CID 95584899
1-[4-(3-acetylphenoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169213
6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 122112816

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide (CID 94820120) is (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide is CC(=O)c1cccc(OCCCC(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)c1.
What is the InChIKey of (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is YYFVDEFBTXKKJJ-BBRMVZONSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-8-9-16(19(20)24)12-21(13)18(23)7-4-10-25-17-6-3-5-15(11-17)14(2)22/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H2,20,24)/t13-,16-/m0/s1.
What are the key properties of (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide?
(3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[4-(3-acetylphenoxy)butanoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 94820120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).