3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide

C35H52N2O3 — CID 142109749

About 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide

3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide (PubChem CID 142109749) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide.

Molecular Properties

• Compound Name: 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide
• PubChem CID: 142109749
• Molecular Formula: C35H52N2O3
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.40
• IUPAC Name: 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide
• SMILES: C=C(Cc1ccccc1)NC(C(=O)C1CC2C(C1COCCC(CCC)C(=C)C(N)=O)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C35H52N2O3/c1-6-13-26(24(3)34(36)39)18-19-40-22-29-28(21-30-31(29)35(30,4)5)33(38)32(27-16-11-8-12-17-27)37-23(2)20-25-14-9-7-10-15-25/h7,9-10,14-15,26-32,37H,2-3,6,8,11-13,16-22H2,1,4-5H3,(H2,36,39)
• InChIKey: AAFXWCZQZODMNW-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	6.62
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide?

The IUPAC name of 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide (CID 142109749) is 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide.

What is the SMILES notation for 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide?

The canonical SMILES for 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide is C=C(Cc1ccccc1)NC(C(=O)C1CC2C(C1COCCC(CCC)C(=C)C(N)=O)C2(C)C)C1CCCCC1.

What is the InChIKey of 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide?

The InChIKey is AAFXWCZQZODMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-6-13-26(24(3)34(36)39)18-19-40-22-29-28(21-30-31(29)35(30,4)5)33(38)32(27-16-11-8-12-17-27)37-23(2)20-25-14-9-7-10-15-25/h7,9-10,14-15,26-32,37H,2-3,6,8,11-13,16-22H2,1,4-5H3,(H2,36,39).

What are the key properties of 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide?

3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide has a molecular weight of 548.81 g/mol, XLogP of 6.62, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide is sourced from PubChem (CID 142109749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).