2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

C20H32N4O3 — CID 111998081

IUPAC2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC1(C)CCCCC1O
InChIInChI=1S/C20H32N4O3/c1-3-22-19(24-14-20(2)10-5-4-9-17(20)25)23-12-15-7-6-8-16(11-15)27-13-18(21)26/h6-8,11,17,25H,3-5,9-10,12-14H2,1-2H3,(H2,21,26)(H2,22,23,24)
InChIKeyCNFHYLLATMBQGD-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.55
Rot. Bonds8

About 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111998081) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111998081
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC1(C)CCCCC1O
InChIInChI=1S/C20H32N4O3/c1-3-22-19(24-14-20(2)10-5-4-9-17(20)25)23-12-15-7-6-8-16(11-15)27-13-18(21)26/h6-8,11,17,25H,3-5,9-10,12-14H2,1-2H3,(H2,21,26)(H2,22,23,24)
InChIKeyCNFHYLLATMBQGD-UHFFFAOYSA-N
XLogP1.55
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999104
1-[[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111985856
2-[3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111759796
2-[3-[[[ethylamino-[[1-(2-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111987406
2-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999336
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[(4-ethylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111992077
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
2-[3-[[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109482590
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (CID 111998081) is 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCC1(C)CCCCC1O.
What is the InChIKey of 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is CNFHYLLATMBQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-22-19(24-14-20(2)10-5-4-9-17(20)25)23-12-15-7-6-8-16(11-15)27-13-18(21)26/h6-8,11,17,25H,3-5,9-10,12-14H2,1-2H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 376.50 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111998081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).