2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C23H38IN5O3 — CID 111992296

IUPAC2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC1CCN(C(=O)C(CC)CC)CC1.I
InChIInChI=1S/C23H37N5O3.HI/c1-4-18(5-2)22(30)28-12-10-19(11-13-28)27-23(25-6-3)26-15-17-8-7-9-20(14-17)31-16-21(24)29;/h7-9,14,18-19H,4-6,10-13,15-16H2,1-3H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyCMGDPRMVSWYXLF-UHFFFAOYSA-N
MW559.49 g/mol
LogP2.65
Rot. Bonds10

About 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111992296) has the molecular formula C23H38IN5O3 and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111992296
Molecular FormulaC23H38IN5O3
Molecular Weight559.49 g/mol
Exact Mass559.20
IUPAC Name2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC1CCN(C(=O)C(CC)CC)CC1.I
InChIInChI=1S/C23H37N5O3.HI/c1-4-18(5-2)22(30)28-12-10-19(11-13-28)27-23(25-6-3)26-15-17-8-7-9-20(14-17)31-16-21(24)29;/h7-9,14,18-19H,4-6,10-13,15-16H2,1-3H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyCMGDPRMVSWYXLF-UHFFFAOYSA-N
XLogP2.65
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 52.65
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-[(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-[(4-ethylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111992077
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-[[[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
ethyl 4-[[N'-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328068
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
2-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999336
2-[3-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111998362

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111992296) is 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NC1CCN(C(=O)C(CC)CC)CC1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is CMGDPRMVSWYXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3.HI/c1-4-18(5-2)22(30)28-12-10-19(11-13-28)27-23(25-6-3)26-15-17-8-7-9-20(14-17)31-16-21(24)29;/h7-9,14,18-19H,4-6,10-13,15-16H2,1-3H3,(H2,24,29)(H2,25,26,27);1H.
What are the key properties of 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111992296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).