2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride

C21H25Cl2FN4O2 — CID 120798737

IUPAC2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)Nc1ccc2nc(Cc3ccccc3F)[nH]c2c1)C1CCOCC1
InChIInChI=1S/C21H23FN4O2.2ClH/c22-16-4-2-1-3-14(16)11-19-25-17-6-5-15(12-18(17)26-19)24-21(27)20(23)13-7-9-28-10-8-13;;/h1-6,12-13,20H,7-11,23H2,(H,24,27)(H,25,26);2*1H
InChIKeyXEZOQVSTNGWPBT-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.83
Rot. Bonds5

About 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride

2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride (PubChem CID 120798737) has the molecular formula C21H25Cl2FN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
PubChem CID120798737
Molecular FormulaC21H25Cl2FN4O2
Molecular Weight455.36 g/mol
Exact Mass454.13
IUPAC Name2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)Nc1ccc2nc(Cc3ccccc3F)[nH]c2c1)C1CCOCC1
InChIInChI=1S/C21H23FN4O2.2ClH/c22-16-4-2-1-3-14(16)11-19-25-17-6-5-15(12-18(17)26-19)24-21(27)20(23)13-7-9-28-10-8-13;;/h1-6,12-13,20H,7-11,23H2,(H,24,27)(H,25,26);2*1H
InChIKeyXEZOQVSTNGWPBT-UHFFFAOYSA-N
XLogP3.83
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylbutanamide
CID 120503219
3-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]cyclohexane-1-carboxamide
CID 119859244
2-amino-2-(oxan-4-yl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide;dihydrochloride
CID 120798817
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-[(2-fluorophenyl)methyl]benzamide;hydrochloride
CID 120786959
2-amino-N-(3,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 120782962
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylpentanamide
CID 119859268
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-(propan-2-ylsulfamoyl)benzamide
CID 52661392
2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 120797230
N-(3-acetamido-4-fluorophenyl)-2-amino-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785529
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 52688566
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 60587521
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 52661403

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride (CID 120798737) is 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride is Cl.Cl.NC(C(=O)Nc1ccc2nc(Cc3ccccc3F)[nH]c2c1)C1CCOCC1.
What is the InChIKey of 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The InChIKey is XEZOQVSTNGWPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.2ClH/c22-16-4-2-1-3-14(16)11-19-25-17-6-5-15(12-18(17)26-19)24-21(27)20(23)13-7-9-28-10-8-13;;/h1-6,12-13,20H,7-11,23H2,(H,24,27)(H,25,26);2*1H.
What are the key properties of 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride?
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride has a molecular weight of 455.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride is sourced from PubChem (CID 120798737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).