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

C20H32IN5O2 — CID 111994860

IUPAC2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC=CCN1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-10-25-11-8-17(9-12-25)24-20(22-4-2)23-14-16-6-5-7-18(13-16)27-15-19(21)26;/h3,5-7,13,17H,1,4,8-12,14-15H2,2H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyQDBCXTAYPUDMIF-UHFFFAOYSA-N
MW501.41 g/mol
LogP1.87
Rot. Bonds9

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

2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111994860) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111994860
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC Name2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC=CCN1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-10-25-11-8-17(9-12-25)24-20(22-4-2)23-14-16-6-5-7-18(13-16)27-15-19(21)26;/h3,5-7,13,17H,1,4,8-12,14-15H2,2H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyQDBCXTAYPUDMIF-UHFFFAOYSA-N
XLogP1.87
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 51.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[ethylamino-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111994933
2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111993955
2-[3-[[[ethylamino-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991952
2-[3-[[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992296
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-[(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-[[[ethylamino-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111998362
N-cyclopropyl-2-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111909545
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111994860) is 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is C=CCN1CCC(N/C(=N/Cc2cccc(OCC(N)=O)c2)NCC)CC1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is QDBCXTAYPUDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-3-10-25-11-8-17(9-12-25)24-20(22-4-2)23-14-16-6-5-7-18(13-16)27-15-19(21)26;/h3,5-7,13,17H,1,4,8-12,14-15H2,2H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(1-prop-2-enylpiperidin-4-yl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111994860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).