4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide

C32H37N5O4 — CID 15955188

About 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide

4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide (PubChem CID 15955188) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide
• PubChem CID: 15955188
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide
• SMILES: CCCCc1ccc(C(=O)Nc2ccc3nc(NC(C)(C)C(=O)N(C)CCc4ccccn4)oc(=O)c3c2C)cc1
• InChI: InChI=1S/C32H37N5O4/c1-6-7-10-22-12-14-23(15-13-22)28(38)34-25-16-17-26-27(21(25)2)29(39)41-31(35-26)36-32(3,4)30(40)37(5)20-18-24-11-8-9-19-33-24/h8-9,11-17,19H,6-7,10,18,20H2,1-5H3,(H,34,38)(H,35,36)
• InChIKey: RBLUFMNPCWDRDC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?

The IUPAC name of 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide (CID 15955188) is 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide.

What is the SMILES notation for 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?

The canonical SMILES for 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide is CCCCc1ccc(C(=O)Nc2ccc3nc(NC(C)(C)C(=O)N(C)CCc4ccccn4)oc(=O)c3c2C)cc1.

What is the InChIKey of 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?

The InChIKey is RBLUFMNPCWDRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-6-7-10-22-12-14-23(15-13-22)28(38)34-25-16-17-26-27(21(25)2)29(39)41-31(35-26)36-32(3,4)30(40)37(5)20-18-24-11-8-9-19-33-24/h8-9,11-17,19H,6-7,10,18,20H2,1-5H3,(H,34,38)(H,35,36).

What are the key properties of 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?

4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide has a molecular weight of 555.68 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 15955188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).