4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide

C21H29N3O3 — CID 46558459

IUPAC4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C21H29N3O3/c1-2-24(20(26)13-17-12-14-3-4-16(17)11-14)10-9-19(25)23-18-7-5-15(6-8-18)21(22)27/h5-8,14,16-17H,2-4,9-13H2,1H3,(H2,22,27)(H,23,25)
InChIKeyBXRWTVZHIMBGDB-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.79
Rot. Bonds8

About 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide

4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide (PubChem CID 46558459) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide
PubChem CID46558459
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C21H29N3O3/c1-2-24(20(26)13-17-12-14-3-4-16(17)11-14)10-9-19(25)23-18-7-5-15(6-8-18)21(22)27/h5-8,14,16-17H,2-4,9-13H2,1H3,(H2,22,27)(H,23,25)
InChIKeyBXRWTVZHIMBGDB-UHFFFAOYSA-N
XLogP2.79
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175069
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
methyl 4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoate
CID 43404005
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 21175312
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-4-phenylbenzamide
CID 46558447
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
N-(3-acetamidophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 18074570
4-(acetamidomethyl)-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethylbenzamide
CID 24670472
4-[3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-ethylamino]propanoylamino]benzamide
CID 31412301
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174508
N-[3-(4-carbamoylanilino)-3-oxopropyl]-2,5-dichloro-N-ethylbenzamide
CID 31412018

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide?
The IUPAC name of 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide (CID 46558459) is 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide is CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)CC1CC2CCC1C2.
What is the InChIKey of 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide?
The InChIKey is BXRWTVZHIMBGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-24(20(26)13-17-12-14-3-4-16(17)11-14)10-9-19(25)23-18-7-5-15(6-8-18)21(22)27/h5-8,14,16-17H,2-4,9-13H2,1H3,(H2,22,27)(H,23,25).
What are the key properties of 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide?
4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide has a molecular weight of 371.48 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide is sourced from PubChem (CID 46558459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).