(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C26H35NO3 — CID 100525001

About (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 100525001) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
• PubChem CID: 100525001
• Molecular Formula: C26H35NO3
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.26
• IUPAC Name: (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
• SMILES: CCC1(CC)C[C@H](NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c2ccccc2O1
• InChI: InChI=1S/C26H35NO3/c1-7-26(8-2)16-22(21-11-9-10-12-23(21)30-26)27-25(28)19(6)29-24-15-18(5)13-14-20(24)17(3)4/h9-15,17,19,22H,7-8,16H2,1-6H3,(H,27,28)/t19-,22-/m0/s1
• InChIKey: IMJDHUHIRXTVJN-UGKGYDQZSA-N
• XLogP: 6.08
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

The IUPAC name of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 100525001) is (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

What is the SMILES notation for (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

The canonical SMILES for (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is CCC1(CC)C[C@H](NC(=O)[C@H](C)Oc2cc(C)ccc2C(C)C)c2ccccc2O1.

What is the InChIKey of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

The InChIKey is IMJDHUHIRXTVJN-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H35NO3/c1-7-26(8-2)16-22(21-11-9-10-12-23(21)30-26)27-25(28)19(6)29-24-15-18(5)13-14-20(24)17(3)4/h9-15,17,19,22H,7-8,16H2,1-6H3,(H,27,28)/t19-,22-/m0/s1.

What are the key properties of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?

(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 409.57 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 100525001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).