2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide

C24H38FN5O3 — CID 136606644

IUPAC2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)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(N(CC)CC)CC1
InChIInChI=1S/C24H38FN5O3/c1-5-29(6-2)16-7-9-17(10-8-16)30(23(27)24(33)28-12-11-25)22(26)19-13-18(15(3)4)20(31)14-21(19)32/h13-17,26-27,31-32H,5-12H2,1-4H3,(H,28,33)/b26-22+,27-23+
InChIKeyROSDTNQBZHCTNE-GEECTANVSA-N
MW463.60 g/mol
LogP3.56
Rot. Bonds8

About 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide

2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide (PubChem CID 136606644) has the molecular formula C24H38FN5O3 and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide.

Molecular Properties

Compound Name2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide
PubChem CID136606644
Molecular FormulaC24H38FN5O3
Molecular Weight463.60 g/mol
Exact Mass463.30
IUPAC Name2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)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(N(CC)CC)CC1
InChIInChI=1S/C24H38FN5O3/c1-5-29(6-2)16-7-9-17(10-8-16)30(23(27)24(33)28-12-11-25)22(26)19-13-18(15(3)4)20(31)14-21(19)32/h13-17,26-27,31-32H,5-12H2,1-4H3,(H,28,33)/b26-22+,27-23+
InChIKeyROSDTNQBZHCTNE-GEECTANVSA-N
XLogP3.56
TPSA123.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.56
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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Related Compounds

2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098326
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
CID 89098339
2-[1-(2,4-Dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide
CID 89098401
2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098430
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide
CID 89098438
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
CID 89098440
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-2-oxoethanimidamide
CID 89098441
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 90915476
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 90974501
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 91419804
N-cyclopropyl-2-[N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-3,5-difluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-iminoacetamide
CID 136344080
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-morpholin-4-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397364

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The IUPAC name of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide (CID 136606644) is 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide.
What is the SMILES notation for 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The canonical SMILES for 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)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(N(CC)CC)CC1.
What is the InChIKey of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
The InChIKey is ROSDTNQBZHCTNE-GEECTANVSA-N. The full InChI is InChI=1S/C24H38FN5O3/c1-5-29(6-2)16-7-9-17(10-8-16)30(23(27)24(33)28-12-11-25)22(26)19-13-18(15(3)4)20(31)14-21(19)32/h13-17,26-27,31-32H,5-12H2,1-4H3,(H,28,33)/b26-22+,27-23+.
What are the key properties of 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide?
2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide has a molecular weight of 463.60 g/mol, XLogP of 3.56, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide is sourced from PubChem (CID 136606644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).