2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C19H32IN5O3 — CID 111547732

IUPAC2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C19H31N5O3.HI/c1-2-21-19(22-7-4-8-24-9-11-26-12-10-24)23-14-16-5-3-6-17(13-16)27-15-18(20)25;/h3,5-6,13H,2,4,7-12,14-15H2,1H3,(H2,20,25)(H2,21,22,23);1H
InChIKeyJLCIUEDOXATTIS-UHFFFAOYSA-N
MW505.40 g/mol
LogP0.95
Rot. Bonds10

About 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111547732) has the molecular formula C19H32IN5O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111547732
Molecular FormulaC19H32IN5O3
Molecular Weight505.40 g/mol
Exact Mass505.15
IUPAC Name2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C19H31N5O3.HI/c1-2-21-19(22-7-4-8-24-9-11-26-12-10-24)23-14-16-5-3-6-17(13-16)27-15-18(20)25;/h3,5-6,13H,2,4,7-12,14-15H2,1H3,(H2,20,25)(H2,21,22,23);1H
InChIKeyJLCIUEDOXATTIS-UHFFFAOYSA-N
XLogP0.95
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110971800
1-ethyl-3-(3-methoxypropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973908
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905656
2-[3-[[[ethylamino-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111759796
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415496
2-[3-[[[[(1-butylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111993955
N-cyclopropyl-2-[3-[[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111387174
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377
2-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999336

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111547732) is 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCCN1CCOCC1.I.
What is the InChIKey of 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is JLCIUEDOXATTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3.HI/c1-2-21-19(22-7-4-8-24-9-11-26-12-10-24)23-14-16-5-3-6-17(13-16)27-15-18(20)25;/h3,5-6,13H,2,4,7-12,14-15H2,1H3,(H2,20,25)(H2,21,22,23);1H.
What are the key properties of 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111547732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).