2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C17H24F3N3O — CID 37384302

IUPAC2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccccc1CN1CCCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3O/c1-14-5-2-3-6-15(14)11-22-7-4-8-23(10-9-22)12-16(24)21-13-17(18,19)20/h2-3,5-6H,4,7-13H2,1H3,(H,21,24)
InChIKeyBGCJXHUIBDEZFZ-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 37384302) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID37384302
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccccc1CN1CCCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C17H24F3N3O/c1-14-5-2-3-6-15(14)11-22-7-4-8-23(10-9-22)12-16(24)21-13-17(18,19)20/h2-3,5-6H,4,7-13H2,1H3,(H,21,24)
InChIKeyBGCJXHUIBDEZFZ-UHFFFAOYSA-N
XLogP2.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9257577
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9435279
2-(2-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 51072880
N-(4-fluorophenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 9257290
N-(2-methylbutan-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596502
N-[(2-methylphenyl)methyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30738049
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8693460
N-[(2-methylphenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914832
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9390295
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9130348
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9300372

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 37384302) is 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1ccccc1CN1CCCN(CC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is BGCJXHUIBDEZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-14-5-2-3-6-15(14)11-22-7-4-8-23(10-9-22)12-16(24)21-13-17(18,19)20/h2-3,5-6H,4,7-13H2,1H3,(H,21,24).
What are the key properties of 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 343.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 37384302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).