N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide

C21H38F3N5O — CID 110034417

About N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide

N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide (PubChem CID 110034417) has the molecular formula C21H38F3N5O and a molecular weight of 433.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
• PubChem CID: 110034417
• Molecular Formula: C21H38F3N5O
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.30
• IUPAC Name: N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
• SMILES: CC1CCCCC1N/C(=N/CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C21H38F3N5O/c1-16-6-4-5-7-18(16)27-20(26-14-19(30)28(2)3)25-11-8-17-9-12-29(13-10-17)15-21(22,23)24/h16-18H,4-15H2,1-3H3,(H2,25,26,27)
• InChIKey: RRBBLZDLGLWYAJ-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?

The IUPAC name of N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide (CID 110034417) is N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide.

What is the SMILES notation for N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?

The canonical SMILES for N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide is CC1CCCCC1N/C(=N/CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.

What is the InChIKey of N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?

The InChIKey is RRBBLZDLGLWYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3N5O/c1-16-6-4-5-7-18(16)27-20(26-14-19(30)28(2)3)25-11-8-17-9-12-29(13-10-17)15-21(22,23)24/h16-18H,4-15H2,1-3H3,(H2,25,26,27).

What are the key properties of N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?

N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide has a molecular weight of 433.56 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide is sourced from PubChem (CID 110034417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).