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

C18H27IN6O2 — CID 111984812

IUPAC2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C18H26N6O2.HI/c1-4-20-18(23(2)11-15-10-22-24(3)12-15)21-9-14-6-5-7-16(8-14)26-13-17(19)25;/h5-8,10,12H,4,9,11,13H2,1-3H3,(H2,19,25)(H,20,21);1H
InChIKeyDLYQIUQTSHACKT-UHFFFAOYSA-N
MW486.36 g/mol
LogP1.50
Rot. Bonds8

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

2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111984812) has the molecular formula C18H27IN6O2 and a molecular weight of 486.36 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111984812
Molecular FormulaC18H27IN6O2
Molecular Weight486.36 g/mol
Exact Mass486.12
IUPAC Name2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1cnn(C)c1.I
InChIInChI=1S/C18H26N6O2.HI/c1-4-20-18(23(2)11-15-10-22-24(3)12-15)21-9-14-6-5-7-16(8-14)26-13-17(19)25;/h5-8,10,12H,4,9,11,13H2,1-3H3,(H2,19,25)(H,20,21);1H
InChIKeyDLYQIUQTSHACKT-UHFFFAOYSA-N
XLogP1.50
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984190
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984079
2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984924
2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367311
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
2-[3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110950318
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111271768
2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915
N-cyclopropyl-2-[3-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111285517
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111984812) is 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1cnn(C)c1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is DLYQIUQTSHACKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2.HI/c1-4-20-18(23(2)11-15-10-22-24(3)12-15)21-9-14-6-5-7-16(8-14)26-13-17(19)25;/h5-8,10,12H,4,9,11,13H2,1-3H3,(H2,19,25)(H,20,21);1H.
What are the key properties of 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 486.36 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111984812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).