4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride

C21H25ClFN3O3 — CID 120786959

IUPAC4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
SMILESCl.NC(C(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1)C1CCOCC1
InChIInChI=1S/C21H24FN3O3.ClH/c22-18-4-2-1-3-16(18)13-24-20(26)15-5-7-17(8-6-15)25-21(27)19(23)14-9-11-28-12-10-14;/h1-8,14,19H,9-13,23H2,(H,24,26)(H,25,27);1H
InChIKeyGYNLCFARCOTIJW-UHFFFAOYSA-N
MW421.90 g/mol
LogP2.87
Rot. Bonds6

About 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride

4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride (PubChem CID 120786959) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
PubChem CID120786959
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Name4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
SMILESCl.NC(C(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1)C1CCOCC1
InChIInChI=1S/C21H24FN3O3.ClH/c22-18-4-2-1-3-16(18)13-24-20(26)15-5-7-17(8-6-15)25-21(27)19(23)14-9-11-28-12-10-14;/h1-8,14,19H,9-13,23H2,(H,24,26)(H,25,27);1H
InChIKeyGYNLCFARCOTIJW-UHFFFAOYSA-N
XLogP2.87
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 120786924
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-propylbenzamide;hydrochloride
CID 120788869
N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-4-chlorobenzamide;hydrochloride
CID 120789553
methyl 3-[[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]benzoyl]amino]propanoate
CID 120785396
N-[2-[[2-amino-2-(oxan-4-yl)acetyl]amino]ethyl]-4-chlorobenzamide;hydrochloride
CID 120785571
1-N-[(2-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047183
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide;hydrochloride
CID 120782841
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-cyclopentylbenzamide
CID 120786530
2-[[4-[(2-fluorophenyl)methylcarbamoyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974926
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120798737
2-amino-N-(3,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 120782962
4-[(3-aminocyclohexanecarbonyl)amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
CID 119718400

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride?
The IUPAC name of 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride (CID 120786959) is 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride?
The canonical SMILES for 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride is Cl.NC(C(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1)C1CCOCC1.
What is the InChIKey of 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride?
The InChIKey is GYNLCFARCOTIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3.ClH/c22-18-4-2-1-3-16(18)13-24-20(26)15-5-7-17(8-6-15)25-21(27)19(23)14-9-11-28-12-10-14;/h1-8,14,19H,9-13,23H2,(H,24,26)(H,25,27);1H.
What are the key properties of 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride?
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride has a molecular weight of 421.90 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 120786959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).