N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate

C40H56N2O4 — CID 159627489

About N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate

N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate (PubChem CID 159627489) has the molecular formula C40H56N2O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate.

Molecular Properties

• Compound Name: N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate
• PubChem CID: 159627489
• Molecular Formula: C40H56N2O4
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.42
• IUPAC Name: N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate
• SMILES: CC(=O)Nc1c(C)cccc1C.CC(=O)Oc1c(C)cccc1C.CCCCNC(=O)C1CCC1.Cc1cccc2c1CC[C@@H]2C
• InChI: InChI=1S/C11H14.C10H13NO.C10H12O2.C9H17NO/c1-8-4-3-5-10-9(2)6-7-11(8)10;1-7-5-4-6-8(2)10(7)11-9(3)12;1-7-5-4-6-8(2)10(7)12-9(3)11;1-2-3-7-10-9(11)8-5-4-6-8/h3-5,9H,6-7H2,1-2H3;4-6H,1-3H3,(H,11,12);4-6H,1-3H3;8H,2-7H2,1H3,(H,10,11)/t9-;;;/m0.../s1
• InChIKey: MOROKXCUIVGZKM-DXYFNVQQSA-N
• XLogP: 9.24
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate?

The IUPAC name of N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate (CID 159627489) is N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate.

What is the SMILES notation for N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate?

The canonical SMILES for N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate is CC(=O)Nc1c(C)cccc1C.CC(=O)Oc1c(C)cccc1C.CCCCNC(=O)C1CCC1.Cc1cccc2c1CC[C@@H]2C.

What is the InChIKey of N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate?

The InChIKey is MOROKXCUIVGZKM-DXYFNVQQSA-N. The full InChI is InChI=1S/C11H14.C10H13NO.C10H12O2.C9H17NO/c1-8-4-3-5-10-9(2)6-7-11(8)10;1-7-5-4-6-8(2)10(7)11-9(3)12;1-7-5-4-6-8(2)10(7)12-9(3)11;1-2-3-7-10-9(11)8-5-4-6-8/h3-5,9H,6-7H2,1-2H3;4-6H,1-3H3,(H,11,12);4-6H,1-3H3;8H,2-7H2,1H3,(H,10,11)/t9-;;;/m0.../s1.

What are the key properties of N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate?

N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate has a molecular weight of 628.90 g/mol, XLogP of 9.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butylcyclobutanecarboxamide;(1S)-1,4-dimethyl-2,3-dihydro-1H-indene;N-(2,6-dimethylphenyl)acetamide;(2,6-dimethylphenyl) acetate is sourced from PubChem (CID 159627489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).