2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C20H33IN4O2S — CID 111998362

IUPAC2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC1CCCC(SCC)C1.I
InChIInChI=1S/C20H32N4O2S.HI/c1-3-22-20(24-16-8-6-10-18(12-16)27-4-2)23-13-15-7-5-9-17(11-15)26-14-19(21)25;/h5,7,9,11,16,18H,3-4,6,8,10,12-14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyGZMYNWZPOKMXLN-UHFFFAOYSA-N
MW520.48 g/mol
LogP3.29
Rot. Bonds9

About 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111998362) has the molecular formula C20H33IN4O2S and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111998362
Molecular FormulaC20H33IN4O2S
Molecular Weight520.48 g/mol
Exact Mass520.14
IUPAC Name2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC1CCCC(SCC)C1.I
InChIInChI=1S/C20H32N4O2S.HI/c1-3-22-20(24-16-8-6-10-18(12-16)27-4-2)23-13-15-7-5-9-17(11-15)26-14-19(21)25;/h5,7,9,11,16,18H,3-4,6,8,10,12-14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyGZMYNWZPOKMXLN-UHFFFAOYSA-N
XLogP3.29
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[[ethylamino-[(4-ethylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111992077
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111993348
2-[3-[[[ethylamino-[(4-propylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111993349
N-cyclopropyl-2-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111530514
2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992296
2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111994860
2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111993955
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[(1-propylsulfonylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111991831
2-[3-[[[ethylamino-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111994933
2-[3-[[[ethylamino-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991952
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111998362) is 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC1CCCC(SCC)C1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is GZMYNWZPOKMXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.HI/c1-3-22-20(24-16-8-6-10-18(12-16)27-4-2)23-13-15-7-5-9-17(11-15)26-14-19(21)25;/h5,7,9,11,16,18H,3-4,6,8,10,12-14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H.
What are the key properties of 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 520.48 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111998362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).