2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

C21H29N3O — CID 38030043

About 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide

2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 38030043) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 38030043
• Molecular Formula: C21H29N3O
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.23
• IUPAC Name: 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• SMILES: CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O/c1-15(2)20-11-19(16(3)10-18(20)7-8-22)12-21(25)24(4)14-17-6-5-9-23-13-17/h5-6,9-10,13,15,18-20H,7,11-12,14H2,1-4H3/t18-,19+,20+/m1/s1
• InChIKey: SIMFIZLDUZHHJF-AABGKKOBSA-N
• XLogP: 4.20
• TPSA: 56.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide (CID 38030043) is 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1.

What is the InChIKey of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is SIMFIZLDUZHHJF-AABGKKOBSA-N. The full InChI is InChI=1S/C21H29N3O/c1-15(2)20-11-19(16(3)10-18(20)7-8-22)12-21(25)24(4)14-17-6-5-9-23-13-17/h5-6,9-10,13,15,18-20H,7,11-12,14H2,1-4H3/t18-,19+,20+/m1/s1.

What are the key properties of 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide?

2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 339.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-methyl-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 38030043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).