4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide

C20H24ClN3O2 — CID 100631781

About 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 100631781) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 100631781
• Molecular Formula: C20H24ClN3O2
• Molecular Weight: 373.88 g/mol
• Exact Mass: 373.16
• IUPAC Name: 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide
• SMILES: Cc1ccncc1CN(C)C(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C20H24ClN3O2/c1-13(2)18(23-19(25)15-5-7-17(21)8-6-15)20(26)24(4)12-16-11-22-10-9-14(16)3/h5-11,13,18H,12H2,1-4H3,(H,23,25)/t18-/m0/s1
• InChIKey: QWYFRLKKZDKHCC-SFHVURJKSA-N
• XLogP: 3.46
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.88
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide (CID 100631781) is 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide is Cc1ccncc1CN(C)C(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C.

What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is QWYFRLKKZDKHCC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-13(2)18(23-19(25)15-5-7-17(21)8-6-15)20(26)24(4)12-16-11-22-10-9-14(16)3/h5-11,13,18H,12H2,1-4H3,(H,23,25)/t18-/m0/s1.

What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide?

4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 373.88 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 100631781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).