(3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C22H23ClN4O3 — CID 135891568

About (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

(3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 135891568) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• PubChem CID: 135891568
• Molecular Formula: C22H23ClN4O3
• Molecular Weight: 426.90 g/mol
• Exact Mass: 426.15
• IUPAC Name: (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• SMILES: CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H](NC(C)=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H23ClN4O3/c1-3-27(13-20-25-18-7-5-4-6-17(18)22(30)26-20)21(29)12-19(24-14(2)28)15-8-10-16(23)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)(H,25,26,30)/t19-/m0/s1
• InChIKey: HLFUWKOUGBSVAR-IBGZPJMESA-N
• XLogP: 3.19
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.90
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

The IUPAC name of (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 135891568) is (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

What is the SMILES notation for (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

The canonical SMILES for (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C[C@H](NC(C)=O)c1ccc(Cl)cc1.

What is the InChIKey of (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

The InChIKey is HLFUWKOUGBSVAR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-3-27(13-20-25-18-7-5-4-6-17(18)22(30)26-20)21(29)12-19(24-14(2)28)15-8-10-16(23)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)(H,25,26,30)/t19-/m0/s1.

What are the key properties of (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

(3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 426.90 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 135891568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).