N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

C20H31FIN5O2 — CID 111378895

IUPACN-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H30FN5O2.HI/c1-2-22-20(23-13-18(27)16-5-3-4-6-17(16)21)26-11-9-25(10-12-26)14-19(28)24-15-7-8-15;/h3-6,15,18,27H,2,7-14H2,1H3,(H,22,23)(H,24,28);1H
InChIKeyIGJMZHXRDMGZFR-UHFFFAOYSA-N
MW519.40 g/mol
LogP1.34
Rot. Bonds7

About N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (PubChem CID 111378895) has the molecular formula C20H31FIN5O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
PubChem CID111378895
Molecular FormulaC20H31FIN5O2
Molecular Weight519.40 g/mol
Exact Mass519.15
IUPAC NameN-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H30FN5O2.HI/c1-2-22-20(23-13-18(27)16-5-3-4-6-17(16)21)26-11-9-25(10-12-26)14-19(28)24-15-7-8-15;/h3-6,15,18,27H,2,7-14H2,1H3,(H,22,23)(H,24,28);1H
InChIKeyIGJMZHXRDMGZFR-UHFFFAOYSA-N
XLogP1.34
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 51.34
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'}

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Related Compounds

2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
CID 111502686
N-cyclopropyl-2-[4-[N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]acetamide
CID 111982239
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
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N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111503577
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205501
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205502
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
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N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378955
N-cyclopropyl-4-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111148810
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111379026
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CID 111996315
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (CID 111378895) is N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is CCN/C(=N\CC(O)c1ccccc1F)N1CCN(CC(=O)NC2CC2)CC1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The InChIKey is IGJMZHXRDMGZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O2.HI/c1-2-22-20(23-13-18(27)16-5-3-4-6-17(16)21)26-11-9-25(10-12-26)14-19(28)24-15-7-8-15;/h3-6,15,18,27H,2,7-14H2,1H3,(H,22,23)(H,24,28);1H.
What are the key properties of N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide has a molecular weight of 519.40 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 111378895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).