2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

C22H38IN5O4 — CID 111981930

IUPAC2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C22H37N5O4.HI/c1-6-23-22(27-9-7-26(8-10-27)15-21(29)25-16(2)3)24-14-20(28)17-11-18(30-4)13-19(12-17)31-5;/h11-13,16,20,28H,6-10,14-15H2,1-5H3,(H,23,24)(H,25,29);1H
InChIKeyFGIIXUZGMOJVAR-UHFFFAOYSA-N
MW563.48 g/mol
LogP1.46
Rot. Bonds9

About 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 111981930) has the molecular formula C22H38IN5O4 and a molecular weight of 563.48 g/mol. Its IUPAC name is 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
PubChem CID111981930
Molecular FormulaC22H38IN5O4
Molecular Weight563.48 g/mol
Exact Mass563.20
IUPAC Name2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C22H37N5O4.HI/c1-6-23-22(27-9-7-26(8-10-27)15-21(29)25-16(2)3)24-14-20(28)17-11-18(30-4)13-19(12-17)31-5;/h11-13,16,20,28H,6-10,14-15H2,1-5H3,(H,23,24)(H,25,29);1H
InChIKeyFGIIXUZGMOJVAR-UHFFFAOYSA-N
XLogP1.46
TPSA98.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-cyclopropyl-2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]acetamide
CID 111982239
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111981339
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111981967
N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111982375
2-[4-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412169
2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111502545
ethyl 1-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111979793
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443396
N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111502548
3,5-dimethoxy-N-[2-oxo-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]ethyl]benzamide
CID 18226344
methyl 1-[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111980090
2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The IUPAC name of 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (CID 111981930) is 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)cc(OC)c1)N1CCN(CC(=O)NC(C)C)CC1.I.
What is the InChIKey of 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The InChIKey is FGIIXUZGMOJVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4.HI/c1-6-23-22(27-9-7-26(8-10-27)15-21(29)25-16(2)3)24-14-20(28)17-11-18(30-4)13-19(12-17)31-5;/h11-13,16,20,28H,6-10,14-15H2,1-5H3,(H,23,24)(H,25,29);1H.
What are the key properties of 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 111981930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).