2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C22H31N3O4 — CID 3223030

IUPAC2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)CC1
InChIInChI=1S/C22H31N3O4/c1-14(2)23-20(27)16-6-7-18-17(12-16)25(21(28)22(4,5)29-18)13-19(26)24-10-8-15(3)9-11-24/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,23,27)
InChIKeyJDEZFXGARGVCGM-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.59
Rot. Bonds4

About 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 3223030) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID3223030
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)CC1
InChIInChI=1S/C22H31N3O4/c1-14(2)23-20(27)16-6-7-18-17(12-16)25(21(28)22(4,5)29-18)13-19(26)24-10-8-15(3)9-11-24/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,23,27)
InChIKeyJDEZFXGARGVCGM-UHFFFAOYSA-N
XLogP2.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 3223030) is 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is CC1CCN(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)C)cc32)CC1.
What is the InChIKey of 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is JDEZFXGARGVCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14(2)23-20(27)16-6-7-18-17(12-16)25(21(28)22(4,5)29-18)13-19(26)24-10-8-15(3)9-11-24/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,23,27).
What are the key properties of 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3223030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).