6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

C20H28ClN3O3 — CID 139719677

IUPAC6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)NCCC3(N(C)C)CCCCC3)cc(Cl)cc21
InChIInChI=1S/C20H28ClN3O3/c1-23(2)20(7-5-4-6-8-20)9-10-22-19(26)15-11-14(21)12-16-18(15)27-13-17(25)24(16)3/h11-12H,4-10,13H2,1-3H3,(H,22,26)
InChIKeyGCXISNJCQFOGMO-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.08
Rot. Bonds5

About 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide

6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (PubChem CID 139719677) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
PubChem CID139719677
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
SMILESCN1C(=O)COc2c(C(=O)NCCC3(N(C)C)CCCCC3)cc(Cl)cc21
InChIInChI=1S/C20H28ClN3O3/c1-23(2)20(7-5-4-6-8-20)9-10-22-19(26)15-11-14(21)12-16-18(15)27-13-17(25)24(16)3/h11-12H,4-10,13H2,1-3H3,(H,22,26)
InChIKeyGCXISNJCQFOGMO-UHFFFAOYSA-N
XLogP3.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide (CID 139719677) is 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is CN1C(=O)COc2c(C(=O)NCCC3(N(C)C)CCCCC3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
The InChIKey is GCXISNJCQFOGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-23(2)20(7-5-4-6-8-20)9-10-22-19(26)15-11-14(21)12-16-18(15)27-13-17(25)24(16)3/h11-12H,4-10,13H2,1-3H3,(H,22,26).
What are the key properties of 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide?
6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 139719677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).