1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide

C20H27N3O4 — CID 22512816

IUPAC1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)CC(C)O2
InChIInChI=1S/C20H27N3O4/c1-13-3-4-17-16(11-13)23(12-14(2)27-17)19(25)6-5-18(24)22-9-7-15(8-10-22)20(21)26/h3-4,11,14-15H,5-10,12H2,1-2H3,(H2,21,26)
InChIKeyLEJDQSUKEJVSOI-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.61
Rot. Bonds4

About 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide

1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide (PubChem CID 22512816) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide
PubChem CID22512816
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)CC(C)O2
InChIInChI=1S/C20H27N3O4/c1-13-3-4-17-16(11-13)23(12-14(2)27-17)19(25)6-5-18(24)22-9-7-15(8-10-22)20(21)26/h3-4,11,14-15H,5-10,12H2,1-2H3,(H2,21,26)
InChIKeyLEJDQSUKEJVSOI-UHFFFAOYSA-N
XLogP1.61
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide (CID 22512816) is 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)N1CCC(C(N)=O)CC1)CC(C)O2.
What is the InChIKey of 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide?
The InChIKey is LEJDQSUKEJVSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-3-4-17-16(11-13)23(12-14(2)27-17)19(25)6-5-18(24)22-9-7-15(8-10-22)20(21)26/h3-4,11,14-15H,5-10,12H2,1-2H3,(H2,21,26).
What are the key properties of 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide?
1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 22512816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).