(2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

C20H22N5O3- — CID 6972561

About (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

(2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (PubChem CID 6972561) has the molecular formula C20H22N5O3- and a molecular weight of 380.43 g/mol. Its IUPAC name is (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
• PubChem CID: 6972561
• Molecular Formula: C20H22N5O3-
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.17
• IUPAC Name: (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
• SMILES: CCc1ccc(NC(=O)[C@@H](Cc2ccc(OC)cc2OC)c2nnn[n-]2)cc1
• InChI: InChI=1S/C20H23N5O3/c1-4-13-5-8-15(9-6-13)21-20(26)17(19-22-24-25-23-19)11-14-7-10-16(27-2)12-18(14)28-3/h5-10,12,17H,4,11H2,1-3H3,(H2,21,22,23,24,25,26)/p-1/t17-/m0/s1
• InChIKey: UUSBZWMHXSRFDL-KRWDZBQOSA-M
• XLogP: 2.37
• TPSA: 100.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?

The IUPAC name of (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (CID 6972561) is (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.

What is the SMILES notation for (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?

The canonical SMILES for (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is CCc1ccc(NC(=O)[C@@H](Cc2ccc(OC)cc2OC)c2nnn[n-]2)cc1.

What is the InChIKey of (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?

The InChIKey is UUSBZWMHXSRFDL-KRWDZBQOSA-M. The full InChI is InChI=1S/C20H23N5O3/c1-4-13-5-8-15(9-6-13)21-20(26)17(19-22-24-25-23-19)11-14-7-10-16(27-2)12-18(14)28-3/h5-10,12,17H,4,11H2,1-3H3,(H2,21,22,23,24,25,26)/p-1/t17-/m0/s1.

What are the key properties of (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?

(2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide has a molecular weight of 380.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is sourced from PubChem (CID 6972561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).