2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide

C21H32N2O — CID 98598979

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc([C@@H](CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)N(C)C)cc1
InChIInChI=1S/C21H32N2O/c1-4-15-5-8-17(9-6-15)20(23(2)3)14-22-21(24)13-19-12-16-7-10-18(19)11-16/h5-6,8-9,16,18-20H,4,7,10-14H2,1-3H3,(H,22,24)/t16-,18-,19-,20+/m0/s1
InChIKeyCLRUXIYYWAEIAJ-FRYIKTPZSA-N
MW328.50 g/mol
LogP3.79
Rot. Bonds7

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide (PubChem CID 98598979) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
PubChem CID98598979
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc([C@@H](CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)N(C)C)cc1
InChIInChI=1S/C21H32N2O/c1-4-15-5-8-17(9-6-15)20(23(2)3)14-22-21(24)13-19-12-16-7-10-18(19)11-16/h5-6,8-9,16,18-20H,4,7,10-14H2,1-3H3,(H,22,24)/t16-,18-,19-,20+/m0/s1
InChIKeyCLRUXIYYWAEIAJ-FRYIKTPZSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide with MolForge

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]adamantane-1-carboxamide
CID 39951386
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 11938740
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-2-phenylpropanoic acid
CID 119254834
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]cyclohexanecarboxamide
CID 46529103
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 111102449
2-(2-bicyclo[2.2.1]heptanyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 55576995
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11915183
2-(2-bicyclo[2.2.1]heptanyl)-N-(2,3-dihydroxypropyl)acetamide
CID 66177065
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[[(1S,2S)-2-hydroxycyclopentyl]methyl]urea;hydrochloride
CID 170913337
4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 129377106

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide (CID 98598979) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide is CCc1ccc([C@@H](CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)N(C)C)cc1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is CLRUXIYYWAEIAJ-FRYIKTPZSA-N. The full InChI is InChI=1S/C21H32N2O/c1-4-15-5-8-17(9-6-15)20(23(2)3)14-22-21(24)13-19-12-16-7-10-18(19)11-16/h5-6,8-9,16,18-20H,4,7,10-14H2,1-3H3,(H,22,24)/t16-,18-,19-,20+/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 328.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 98598979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).