2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide

C25H38FN5O3 — CID 136606643

IUPAC2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCCF)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)C1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H38FN5O3/c1-16(2)19-14-20(22(33)15-21(19)32)23(27)31(24(28)25(34)29-11-10-26)18-8-6-17(7-9-18)30-12-4-3-5-13-30/h14-18,27-28,32-33H,3-13H2,1-2H3,(H,29,34)/b27-23+,28-24+
InChIKeyITKQBAFGSXHLJM-LMCGJEQXSA-N
MW475.61 g/mol
LogP3.71
Rot. Bonds6

About 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide

2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide (PubChem CID 136606643) has the molecular formula C25H38FN5O3 and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide.

Molecular Properties

Compound Name2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide
PubChem CID136606643
Molecular FormulaC25H38FN5O3
Molecular Weight475.61 g/mol
Exact Mass475.30
IUPAC Name2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NCCF)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)C1CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H38FN5O3/c1-16(2)19-14-20(22(33)15-21(19)32)23(27)31(24(28)25(34)29-11-10-26)18-8-6-17(7-9-18)30-12-4-3-5-13-30/h14-18,27-28,32-33H,3-13H2,1-2H3,(H,29,34)/b27-23+,28-24+
InChIKeyITKQBAFGSXHLJM-LMCGJEQXSA-N
XLogP3.71
TPSA123.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The IUPAC name of 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide (CID 136606643) is 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide.
What is the SMILES notation for 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The canonical SMILES for 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide is [H]/N=C(\C(=O)NCCF)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)C1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The InChIKey is ITKQBAFGSXHLJM-LMCGJEQXSA-N. The full InChI is InChI=1S/C25H38FN5O3/c1-16(2)19-14-20(22(33)15-21(19)32)23(27)31(24(28)25(34)29-11-10-26)18-8-6-17(7-9-18)30-12-4-3-5-13-30/h14-18,27-28,32-33H,3-13H2,1-2H3,(H,29,34)/b27-23+,28-24+.
What are the key properties of 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide has a molecular weight of 475.61 g/mol, XLogP of 3.71, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide is sourced from PubChem (CID 136606643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).