3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide

C25H29N3O4 — CID 86950120

IUPAC3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide
SMILESCN(C)Cc1c(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)oc2ccccc12
InChIInChI=1S/C25H29N3O4/c1-25(2,3)24(30)28-12-13-31-21-11-10-16(14-19(21)28)26-23(29)22-18(15-27(4)5)17-8-6-7-9-20(17)32-22/h6-11,14H,12-13,15H2,1-5H3,(H,26,29)
InChIKeyFAVSONAYSJAWCQ-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.52
Rot. Bonds4

About 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide

3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide (PubChem CID 86950120) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide
PubChem CID86950120
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide
SMILESCN(C)Cc1c(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)oc2ccccc12
InChIInChI=1S/C25H29N3O4/c1-25(2,3)24(30)28-12-13-31-21-11-10-16(14-19(21)28)26-23(29)22-18(15-27(4)5)17-8-6-7-9-20(17)32-22/h6-11,14H,12-13,15H2,1-5H3,(H,26,29)
InChIKeyFAVSONAYSJAWCQ-UHFFFAOYSA-N
XLogP4.52
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-yl)-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
CID 166239486
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49162446
N-(3,4-difluorophenyl)-2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetamide
CID 55918861
1-[2-[[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]acetyl]imidazolidin-2-one
CID 55917833
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(2-methoxyphenyl)butanamide
CID 86887813
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
CID 119299910
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
CID 120605130
1-[6-(2-aminoethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2,2-dimethylpropan-1-one
CID 82302818
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-1-benzofuran-2-carboxamide
CID 171138531
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(furan-3-yl)-1,3-thiazole-4-carboxamide
CID 86899908
3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 119432397
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

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide (CID 86950120) is 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide is CN(C)Cc1c(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CCO3)oc2ccccc12.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide?
The InChIKey is FAVSONAYSJAWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(2,3)24(30)28-12-13-31-21-11-10-16(14-19(21)28)26-23(29)22-18(15-27(4)5)17-8-6-7-9-20(17)32-22/h6-11,14H,12-13,15H2,1-5H3,(H,26,29).
What are the key properties of 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide?
3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86950120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).