1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one

C18H25N5O2 — CID 86816159

IUPAC1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
SMILESCCc1n[nH]c(CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)n1
InChIInChI=1S/C18H25N5O2/c1-5-15-20-16(22-21-15)11-19-12-6-7-14-13(10-12)23(8-9-25-14)17(24)18(2,3)4/h6-7,10,19H,5,8-9,11H2,1-4H3,(H,20,21,22)
InChIKeyPANDFJLQPXPPIF-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.75
Rot. Bonds4

About 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one

1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 86816159) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
PubChem CID86816159
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
SMILESCCc1n[nH]c(CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)n1
InChIInChI=1S/C18H25N5O2/c1-5-15-20-16(22-21-15)11-19-12-6-7-14-13(10-12)23(8-9-25-14)17(24)18(2,3)4/h6-7,10,19H,5,8-9,11H2,1-4H3,(H,20,21,22)
InChIKeyPANDFJLQPXPPIF-UHFFFAOYSA-N
XLogP2.75
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetyl]imidazolidin-2-one
CID 55917833
N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide
CID 55918861
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
CID 119299910
1-[6-(2-aminoethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 82302818
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49162446
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
CID 86899908
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55919117
2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55918860
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(2-methoxyphenyl)butanamide
CID 86887813
3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide
CID 86950120
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
CID 110747559
3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61277734

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one (CID 86816159) is 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one is CCc1n[nH]c(CNc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)n1.
What is the InChIKey of 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PANDFJLQPXPPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-5-15-20-16(22-21-15)11-19-12-6-7-14-13(10-12)23(8-9-25-14)17(24)18(2,3)4/h6-7,10,19H,5,8-9,11H2,1-4H3,(H,20,21,22).
What are the key properties of 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one?
1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-ethyl-1H-1,2,4-triazol-5-yl)methylamino]-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 86816159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).