3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide

C28H44N4O2 — CID 155200007

About 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide

3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide (PubChem CID 155200007) has the molecular formula C28H44N4O2 and a molecular weight of 468.69 g/mol. Its IUPAC name is 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 155200007
• Molecular Formula: C28H44N4O2
• Molecular Weight: 468.69 g/mol
• Exact Mass: 468.35
• IUPAC Name: 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide
• SMILES: CCNCC1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C(N)=O)C1OC1N2CC1CCC1
• InChI: InChI=1S/C28H44N4O2/c1-4-30-18-27(22-11-6-5-7-12-22)13-15-28(16-14-27)20-31(19-26(2,3)25(29)33)23-24(34-23)32(28)17-21-9-8-10-21/h5-7,11-12,21,23-24,30H,4,8-10,13-20H2,1-3H3,(H2,29,33)
• InChIKey: LYFYCHKHYABJJL-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 74.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide (CID 155200007) is 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide is CCNCC1(c2ccccc2)CCC2(CC1)CN(CC(C)(C)C(N)=O)C1OC1N2CC1CCC1.

What is the InChIKey of 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide?

The InChIKey is LYFYCHKHYABJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O2/c1-4-30-18-27(22-11-6-5-7-12-22)13-15-28(16-14-27)20-31(19-26(2,3)25(29)33)23-24(34-23)32(28)17-21-9-8-10-21/h5-7,11-12,21,23-24,30H,4,8-10,13-20H2,1-3H3,(H2,29,33).

What are the key properties of 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide?

3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide has a molecular weight of 468.69 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(cyclobutylmethyl)-4'-(ethylaminomethyl)-4'-phenylspiro[7-oxa-2,5-diazabicyclo[4.1.0]heptane-4,1'-cyclohexane]-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155200007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).