N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide

C21H31N3O3 — CID 131911358

IUPACN-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide
SMILESCCc1cccc(NC(=O)CCC(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)c1
InChIInChI=1S/C21H31N3O3/c1-2-16-7-6-8-17(13-16)22-20(26)9-10-21(27)24-14-18(19(25)15-24)23-11-4-3-5-12-23/h6-8,13,18-19,25H,2-5,9-12,14-15H2,1H3,(H,22,26)/t18-,19-/m0/s1
InChIKeyHYYDYLCLHCDCNT-OALUTQOASA-N
MW373.50 g/mol
LogP2.03
Rot. Bonds6

About N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide

N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 131911358) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide
PubChem CID131911358
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide
SMILESCCc1cccc(NC(=O)CCC(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)c1
InChIInChI=1S/C21H31N3O3/c1-2-16-7-6-8-17(13-16)22-20(26)9-10-21(27)24-14-18(19(25)15-24)23-11-4-3-5-12-23/h6-8,13,18-19,25H,2-5,9-12,14-15H2,1H3,(H,22,26)/t18-,19-/m0/s1
InChIKeyHYYDYLCLHCDCNT-OALUTQOASA-N
XLogP2.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide
CID 131927649
N-(3-ethylphenyl)-4-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 131900461
N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 50978943
N-(3-ethylphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 131942245
4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide
CID 131901526
methyl (3S)-1-[[2-(3-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylate
CID 129470928
[2-(3-ethylanilino)-2-oxoethyl] azepane-1-carbodithioate
CID 9484025
N-(3-ethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032364
1-[2-(3-ethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032214
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058321
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide (CID 131911358) is N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide is CCc1cccc(NC(=O)CCC(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is HYYDYLCLHCDCNT-OALUTQOASA-N. The full InChI is InChI=1S/C21H31N3O3/c1-2-16-7-6-8-17(13-16)22-20(26)9-10-21(27)24-14-18(19(25)15-24)23-11-4-3-5-12-23/h6-8,13,18-19,25H,2-5,9-12,14-15H2,1H3,(H,22,26)/t18-,19-/m0/s1.
What are the key properties of N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide?
N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 373.50 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 131911358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).