N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C17H27IN4O2 — CID 110956087

IUPACN-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCCC1.I
InChIInChI=1S/C17H26N4O2.HI/c1-4-18-17(21-9-5-6-10-21)19-12-14-7-8-16(23-3)15(11-14)20-13(2)22;/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,18,19)(H,20,22);1H
InChIKeyUPJVHAHXGURDJS-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.83
Rot. Bonds5

About N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 110956087) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
PubChem CID110956087
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC NameN-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCCC1.I
InChIInChI=1S/C17H26N4O2.HI/c1-4-18-17(21-9-5-6-10-21)19-12-14-7-8-16(23-3)15(11-14)20-13(2)22;/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,18,19)(H,20,22);1H
InChIKeyUPJVHAHXGURDJS-UHFFFAOYSA-N
XLogP2.83
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[5-[[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110960104
N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 110947140
methyl 5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxybenzoate
CID 110955830
N-[5-[[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111218411
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
N-[5-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111320311
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
4-acetyl-N-ethyl-N'-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963218

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The IUPAC name of N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 110956087) is N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The canonical SMILES for N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)N1CCCC1.I.
What is the InChIKey of N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
The InChIKey is UPJVHAHXGURDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-4-18-17(21-9-5-6-10-21)19-12-14-7-8-16(23-3)15(11-14)20-13(2)22;/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,18,19)(H,20,22);1H.
What are the key properties of N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?
N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 110956087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).