(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide

C21H30N2O2 — CID 129377108

IUPAC(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1cccc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H30N2O2/c1-3-14(2)21(25)23-19-6-4-5-16(11-19)13-22-20(24)12-18-10-15-7-8-17(18)9-15/h4-6,11,14-15,17-18H,3,7-10,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-,15-,17-,18-/m0/s1
InChIKeyYYDJJHKWQILILX-LAQRGFTBSA-N
MW342.48 g/mol
LogP4.11
Rot. Bonds7

About (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide

(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 129377108) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID129377108
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)Nc1cccc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C21H30N2O2/c1-3-14(2)21(25)23-19-6-4-5-16(11-19)13-22-20(24)12-18-10-15-7-8-17(18)9-15/h4-6,11,14-15,17-18H,3,7-10,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-,15-,17-,18-/m0/s1
InChIKeyYYDJJHKWQILILX-LAQRGFTBSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(methylaminomethyl)phenyl]acetamide
CID 43601980
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11938722
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide
CID 119936534
4-[[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-N-[(2S)-butan-2-yl]benzamide
CID 98365689
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride
CID 119936533
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 11918482
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18556191
2-methyl-N-[3-[(piperidin-4-ylmethylcarbamoylamino)methyl]phenyl]butanamide
CID 166237669
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 11938740

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide (CID 129377108) is (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide is CC[C@H](C)C(=O)Nc1cccc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is YYDJJHKWQILILX-LAQRGFTBSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-14(2)21(25)23-19-6-4-5-16(11-19)13-22-20(24)12-18-10-15-7-8-17(18)9-15/h4-6,11,14-15,17-18H,3,7-10,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-,15-,17-,18-/m0/s1.
What are the key properties of (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide?
(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 342.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 129377108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).