2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride

C18H27Cl2N5O2 — CID 120801241

IUPAC2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCc1nc(C)n(Cc2cccc(NC(=O)C(N)C3CCOCC3)c2)n1.Cl.Cl
InChIInChI=1S/C18H25N5O2.2ClH/c1-12-20-13(2)23(22-12)11-14-4-3-5-16(10-14)21-18(24)17(19)15-6-8-25-9-7-15;;/h3-5,10,15,17H,6-9,11,19H2,1-2H3,(H,21,24);2*1H
InChIKeyLQQCVXHIYLKCCX-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.48
Rot. Bonds5

About 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride

2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride (PubChem CID 120801241) has the molecular formula C18H27Cl2N5O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
PubChem CID120801241
Molecular FormulaC18H27Cl2N5O2
Molecular Weight416.35 g/mol
Exact Mass415.15
IUPAC Name2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
SMILESCc1nc(C)n(Cc2cccc(NC(=O)C(N)C3CCOCC3)c2)n1.Cl.Cl
InChIInChI=1S/C18H25N5O2.2ClH/c1-12-20-13(2)23(22-12)11-14-4-3-5-16(10-14)21-18(24)17(19)15-6-8-25-9-7-15;;/h3-5,10,15,17H,6-9,11,19H2,1-2H3,(H,21,24);2*1H
InChIKeyLQQCVXHIYLKCCX-UHFFFAOYSA-N
XLogP2.48
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 120783163
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2-amino-N-(3-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120782660
N-(3-acetamidophenyl)-2-amino-2-(oxan-4-yl)acetamide;hydrochloride
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2-amino-N-[3-(tert-butylsulfamoylmethyl)phenyl]-2-(oxan-4-yl)acetamide
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CID 71858476
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CID 120787393
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CID 120784140
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N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
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2-amino-2-(oxan-4-yl)-N-[3-(2-phenylethoxymethyl)phenyl]acetamide
CID 120790252

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride (CID 120801241) is 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride is Cc1nc(C)n(Cc2cccc(NC(=O)C(N)C3CCOCC3)c2)n1.Cl.Cl.
What is the InChIKey of 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
The InChIKey is LQQCVXHIYLKCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.2ClH/c1-12-20-13(2)23(22-12)11-14-4-3-5-16(10-14)21-18(24)17(19)15-6-8-25-9-7-15;;/h3-5,10,15,17H,6-9,11,19H2,1-2H3,(H,21,24);2*1H.
What are the key properties of 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride?
2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride has a molecular weight of 416.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride is sourced from PubChem (CID 120801241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).