N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

C20H32IN5O3 — CID 111378885

IUPACN-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H31N5O3.HI/c1-3-21-20(22-13-15-4-7-18(28-2)17(26)12-15)25-10-8-24(9-11-25)14-19(27)23-16-5-6-16;/h4,7,12,16,26H,3,5-6,8-11,13-14H2,1-2H3,(H,21,22)(H,23,27);1H
InChIKeyCOMIDTKEUKLDRL-UHFFFAOYSA-N
MW517.41 g/mol
LogP1.38
Rot. Bonds7

About N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide

N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (PubChem CID 111378885) has the molecular formula C20H32IN5O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
PubChem CID111378885
Molecular FormulaC20H32IN5O3
Molecular Weight517.41 g/mol
Exact Mass517.15
IUPAC NameN-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H31N5O3.HI/c1-3-21-20(22-13-15-4-7-18(28-2)17(26)12-15)25-10-8-24(9-11-25)14-19(27)23-16-5-6-16;/h4,7,12,16,26H,3,5-6,8-11,13-14H2,1-2H3,(H,21,22)(H,23,27);1H
InChIKeyCOMIDTKEUKLDRL-UHFFFAOYSA-N
XLogP1.38
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 51.38
H-Bond Donors ≤ 53
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-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412096
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378955
N-cyclopropyl-2-[4-[N-ethyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111379019
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111327032
2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992757
4-benzyl-N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110959517
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442778
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960742
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111503577
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
N-cyclopropyl-2-[4-[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]piperazin-1-yl]acetamide
CID 111499727
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide (CID 111378885) is N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(O)c1)N1CCN(CC(=O)NC2CC2)CC1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
The InChIKey is COMIDTKEUKLDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3.HI/c1-3-21-20(22-13-15-4-7-18(28-2)17(26)12-15)25-10-8-24(9-11-25)14-19(27)23-16-5-6-16;/h4,7,12,16,26H,3,5-6,8-11,13-14H2,1-2H3,(H,21,22)(H,23,27);1H.
What are the key properties of N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide has a molecular weight of 517.41 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide is sourced from PubChem (CID 111378885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).