1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide

C28H37N3O4 — CID 22521734

About 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide

1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 22521734) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
• PubChem CID: 22521734
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
• SMILES: CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(OC(C)C)cc3)CC2)c2cc(C)ccc2O1
• InChI: InChI=1S/C28H37N3O4/c1-5-23-18-31(25-16-20(4)6-11-26(25)35-23)28(33)30-14-12-22(13-15-30)27(32)29-17-21-7-9-24(10-8-21)34-19(2)3/h6-11,16,19,22-23H,5,12-15,17-18H2,1-4H3,(H,29,32)
• InChIKey: ZMHNFUXKTIZWOY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide (CID 22521734) is 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide is CCC1CN(C(=O)N2CCC(C(=O)NCc3ccc(OC(C)C)cc3)CC2)c2cc(C)ccc2O1.

What is the InChIKey of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?

The InChIKey is ZMHNFUXKTIZWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-5-23-18-31(25-16-20(4)6-11-26(25)35-23)28(33)30-14-12-22(13-15-30)27(32)29-17-21-7-9-24(10-8-21)34-19(2)3/h6-11,16,19,22-23H,5,12-15,17-18H2,1-4H3,(H,29,32).

What are the key properties of 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide?

1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 22521734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).