4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H29N3O3 — CID 86876485

About 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 86876485) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 86876485
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCC(CC)NC(=O)C1CN(CC(=O)Nc2cccc(C)c2)c2ccccc2O1
• InChI: InChI=1S/C23H29N3O3/c1-4-17(5-2)25-23(28)21-14-26(19-11-6-7-12-20(19)29-21)15-22(27)24-18-10-8-9-16(3)13-18/h6-13,17,21H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: IXCJTBNMGZLROT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 86876485) is 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC(CC)NC(=O)C1CN(CC(=O)Nc2cccc(C)c2)c2ccccc2O1.

What is the InChIKey of 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IXCJTBNMGZLROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-17(5-2)25-23(28)21-14-26(19-11-6-7-12-20(19)29-21)15-22(27)24-18-10-8-9-16(3)13-18/h6-13,17,21H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,28).

What are the key properties of 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 86876485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).