3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

C18H25N3O3 — CID 56911720

IUPAC3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(=O)N3CCCC(N(C)C)CC3)c2c1
InChIInChI=1S/C18H25N3O3/c1-13-6-7-16-15(11-13)21(18(23)24-16)12-17(22)20-9-4-5-14(8-10-20)19(2)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3
InChIKeyKFCHAHTUTODUHD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.85
Rot. Bonds3

About 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 56911720) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID56911720
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(=O)N3CCCC(N(C)C)CC3)c2c1
InChIInChI=1S/C18H25N3O3/c1-13-6-7-16-15(11-13)21(18(23)24-16)12-17(22)20-9-4-5-14(8-10-20)19(2)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3
InChIKeyKFCHAHTUTODUHD-UHFFFAOYSA-N
XLogP1.85
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-[2-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 95852161
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
3-[2-[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 95211102
6-methyl-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]quinazoline-4-carboxamide
CID 167826598
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[5-(4-methylphenyl)-2-oxo-1,3-benzoxazol-3-yl]acetamide
CID 59014323
3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
CID 95221485
3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 142412754
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 50842162
N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 166406072
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
2-[1-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 56816591
4-amino-N-[2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 167925866

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (CID 56911720) is 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(CC(=O)N3CCCC(N(C)C)CC3)c2c1.
What is the InChIKey of 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is KFCHAHTUTODUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-6-7-16-15(11-13)21(18(23)24-16)12-17(22)20-9-4-5-14(8-10-20)19(2)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3.
What are the key properties of 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 331.42 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 56911720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).