2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide

C21H31Cl2N3O3 — CID 25497250

About 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 25497250) has the molecular formula C21H31Cl2N3O3 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 25497250
• Molecular Formula: C21H31Cl2N3O3
• Molecular Weight: 444.40 g/mol
• Exact Mass: 443.17
• IUPAC Name: 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](C(C)C)N1CCOCC1
• InChI: InChI=1S/C21H31Cl2N3O3/c1-13(2)18(26-7-9-29-10-8-26)12-24-21(28)19(14(3)4)25-20(27)16-6-5-15(22)11-17(16)23/h5-6,11,13-14,18-19H,7-10,12H2,1-4H3,(H,24,28)(H,25,27)/t18-,19+/m1/s1
• InChIKey: PIQYGOJIIAWLRS-MOPGFXCFSA-N
• XLogP: 3.22
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.40
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide (CID 25497250) is 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](C(C)C)N1CCOCC1.

What is the InChIKey of 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is PIQYGOJIIAWLRS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31Cl2N3O3/c1-13(2)18(26-7-9-29-10-8-26)12-24-21(28)19(14(3)4)25-20(27)16-6-5-15(22)11-17(16)23/h5-6,11,13-14,18-19H,7-10,12H2,1-4H3,(H,24,28)(H,25,27)/t18-,19+/m1/s1.

What are the key properties of 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide?

2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 444.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25497250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).