N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide

C29H41F2N5O — CID 143107527

About N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide

N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide (PubChem CID 143107527) has the molecular formula C29H41F2N5O and a molecular weight of 513.68 g/mol. Its IUPAC name is N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide.

Molecular Properties

• Compound Name: N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide
• PubChem CID: 143107527
• Molecular Formula: C29H41F2N5O
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.33
• IUPAC Name: N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide
• SMILES: C=NNN/C(C)=N/C(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1
• InChI: InChI=1S/C29H41F2N5O/c1-20(35-36-32-5)34-26(16-21-14-24(30)18-25(31)15-21)27(37)19-33-29(12-7-6-8-13-29)23-11-9-10-22(17-23)28(2,3)4/h9-11,14-15,17-18,26-27,33,36-37H,5-8,12-13,16,19H2,1-4H3,(H,34,35)
• InChIKey: JECGUOIGZDKQKB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 81.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide?

The IUPAC name of N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide (CID 143107527) is N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide.

What is the SMILES notation for N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide?

The canonical SMILES for N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide is C=NNN/C(C)=N/C(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1.

What is the InChIKey of N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide?

The InChIKey is JECGUOIGZDKQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2N5O/c1-20(35-36-32-5)34-26(16-21-14-24(30)18-25(31)15-21)27(37)19-33-29(12-7-6-8-13-29)23-11-9-10-22(17-23)28(2,3)4/h9-11,14-15,17-18,26-27,33,36-37H,5-8,12-13,16,19H2,1-4H3,(H,34,35).

What are the key properties of N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide?

N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide has a molecular weight of 513.68 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-N-(2-methylidenehydrazinyl)ethanimidamide is sourced from PubChem (CID 143107527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).