N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide

C20H32N4O3S — CID 109440895

IUPACN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32N4O3S/c1-3-21-20(24-15-8-7-9-16(14-15)28(27)4-2)23-13-12-22-19(26)17-10-5-6-11-18(17)25/h5-6,10-11,15-16,25H,3-4,7-9,12-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyXNGLBIDFCXYWIW-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.76
Rot. Bonds8

About N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide

N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide (PubChem CID 109440895) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
PubChem CID109440895
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32N4O3S/c1-3-21-20(24-15-8-7-9-16(14-15)28(27)4-2)23-13-12-22-19(26)17-10-5-6-11-18(17)25/h5-6,10-11,15-16,25H,3-4,7-9,12-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyXNGLBIDFCXYWIW-UHFFFAOYSA-N
XLogP1.76
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 109438003
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109438019
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109438257
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
CID 109437320
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 109440314
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide (CID 109440895) is N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide is CCN/C(=N\CCNC(=O)c1ccccc1O)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
The InChIKey is XNGLBIDFCXYWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-3-21-20(24-15-8-7-9-16(14-15)28(27)4-2)23-13-12-22-19(26)17-10-5-6-11-18(17)25/h5-6,10-11,15-16,25H,3-4,7-9,12-14H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide?
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide has a molecular weight of 408.57 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 109440895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).