2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide

C23H33N3O4 — CID 91957994

IUPAC2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCC1(CN3CCCCC3)CCOCC1)O2
InChIInChI=1S/C23H33N3O4/c1-17-6-7-19-18(14-17)25-21(28)22(2,30-19)20(27)24-15-23(8-12-29-13-9-23)16-26-10-4-3-5-11-26/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJPPPGKBBPATOGA-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.48
Rot. Bonds5

About 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide

2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 91957994) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide
PubChem CID91957994
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)NCC1(CN3CCCCC3)CCOCC1)O2
InChIInChI=1S/C23H33N3O4/c1-17-6-7-19-18(14-17)25-21(28)22(2,30-19)20(27)24-15-23(8-12-29-13-9-23)16-26-10-4-3-5-11-26/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyJPPPGKBBPATOGA-UHFFFAOYSA-N
XLogP2.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957139
2-methyl-6-nitro-3-oxo-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-4H-1,4-benzoxazine-2-carboxamide
CID 91957174
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-2-methyl-6-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 91957479
3-(5-methylindazol-1-yl)-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]propanamide
CID 91957995
N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
3-(3,3-dimethyl-2-oxoindol-1-yl)-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]propanamide
CID 91958003
6-chloro-2-methyl-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796502
N-[(2-chlorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768490
N-butan-2-yl-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768481
5-methyl-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 91957981
3-(6-methylindazol-1-yl)-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]propanamide
CID 91957844
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide (CID 91957994) is 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCC1(CN3CCCCC3)CCOCC1)O2.
What is the InChIKey of 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is JPPPGKBBPATOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-17-6-7-19-18(14-17)25-21(28)22(2,30-19)20(27)24-15-23(8-12-29-13-9-23)16-26-10-4-3-5-11-26/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide?
2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-oxo-N-[[4-(piperidin-1-ylmethyl)oxan-4-yl]methyl]-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 91957994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).