4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide

C18H24N2O2 — CID 131901526

IUPAC4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide
SMILESCCc1cccc(NC(=O)CCC(=O)N2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C18H24N2O2/c1-2-13-4-3-5-15(10-13)19-17(21)8-9-18(22)20-12-14-6-7-16(20)11-14/h3-5,10,14,16H,2,6-9,11-12H2,1H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyNTDOZNWOCOLKNC-HOCLYGCPSA-N
MW300.40 g/mol
LogP2.98
Rot. Bonds5

About 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide

4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide (PubChem CID 131901526) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide
PubChem CID131901526
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide
SMILESCCc1cccc(NC(=O)CCC(=O)N2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C18H24N2O2/c1-2-13-4-3-5-15(10-13)19-17(21)8-9-18(22)20-12-14-6-7-16(20)11-14/h3-5,10,14,16H,2,6-9,11-12H2,1H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyNTDOZNWOCOLKNC-HOCLYGCPSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide with MolForge

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Related Compounds

N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156607608
N-(3-ethylphenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 50978943
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
N-(3-ethylphenyl)-4-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-4-oxobutanamide
CID 131911358
3-[cyclopropyl-[2-(3-ethylanilino)-2-oxoethyl]amino]propanoic acid
CID 60838182
N-(3-ethylphenyl)-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-4-oxobutanamide
CID 131927649
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
N-(3-ethylphenyl)decanamide
CID 4053743
N-(3-ethylphenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607180
2-(3-aminopyrrolidin-1-yl)-N-(3-ethylphenyl)acetamide
CID 62067698
N-(3-ethylphenyl)-4-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 131900461
N'-(3-ethylphenyl)-N-(3-hydroxy-2,2-dimethylpropyl)butanediamide
CID 50971913

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide (CID 131901526) is 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide is CCc1cccc(NC(=O)CCC(=O)N2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide?
The InChIKey is NTDOZNWOCOLKNC-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-13-4-3-5-15(10-13)19-17(21)8-9-18(22)20-12-14-6-7-16(20)11-14/h3-5,10,14,16H,2,6-9,11-12H2,1H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide?
4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide has a molecular weight of 300.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 131901526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).