4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide

C21H30N2O2 — CID 129377106

IUPAC4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(CNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C21H30N2O2/c1-3-14(2)23-21(25)17-7-4-15(5-8-17)13-22-20(24)12-19-11-16-6-9-18(19)10-16/h4-5,7-8,14,16,18-19H,3,6,9-13H2,1-2H3,(H,22,24)(H,23,25)/t14-,16-,18-,19+/m0/s1
InChIKeyNDCPQBMUYPRHBN-OYSPMZIOSA-N
MW342.48 g/mol
LogP3.66
Rot. Bonds7

About 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide

4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide (PubChem CID 129377106) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide
PubChem CID129377106
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(CNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C21H30N2O2/c1-3-14(2)23-21(25)17-7-4-15(5-8-17)13-22-20(24)12-19-11-16-6-9-18(19)10-16/h4-5,7-8,14,16,18-19H,3,6,9-13H2,1-2H3,(H,22,24)(H,23,25)/t14-,16-,18-,19+/m0/s1
InChIKeyNDCPQBMUYPRHBN-OYSPMZIOSA-N
XLogP3.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide with MolForge

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Related Compounds

4-[[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 98365689
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 11938740
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11915183
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-4-ethylbenzohydrazide
CID 11906552
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544787
N-butan-2-yl-4-[(cyclobutanecarbonylamino)methyl]benzamide
CID 51082846
(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide
CID 129377108
5-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]pyridine-2-carboxylic acid
CID 81091312
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
N-[(3-amino-4-methoxyphenyl)methyl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 60971610

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide?
The IUPAC name of 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide (CID 129377106) is 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide.
What is the SMILES notation for 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide?
The canonical SMILES for 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide is CC[C@H](C)NC(=O)c1ccc(CNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide?
The InChIKey is NDCPQBMUYPRHBN-OYSPMZIOSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-14(2)23-21(25)17-7-4-15(5-8-17)13-22-20(24)12-19-11-16-6-9-18(19)10-16/h4-5,7-8,14,16,18-19H,3,6,9-13H2,1-2H3,(H,22,24)(H,23,25)/t14-,16-,18-,19+/m0/s1.
What are the key properties of 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide?
4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide has a molecular weight of 342.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide is sourced from PubChem (CID 129377106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).