2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

C20H31ClIN5O2 — CID 111518526

IUPAC2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccc(Cl)cc1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H30ClN5O2.HI/c1-15(28-18-7-3-16(21)4-8-18)13-23-20(22-2)26-11-9-25(10-12-26)14-19(27)24-17-5-6-17;/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H,22,23)(H,24,27);1H
InChIKeyJCOSKOGOIHOXDZ-UHFFFAOYSA-N
MW535.86 g/mol
LogP2.20
Rot. Bonds7

About 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide

2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (PubChem CID 111518526) has the molecular formula C20H31ClIN5O2 and a molecular weight of 535.86 g/mol. Its IUPAC name is 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
PubChem CID111518526
Molecular FormulaC20H31ClIN5O2
Molecular Weight535.86 g/mol
Exact Mass535.12
IUPAC Name2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccc(Cl)cc1)N1CCN(CC(=O)NC2CC2)CC1.I
InChIInChI=1S/C20H30ClN5O2.HI/c1-15(28-18-7-3-16(21)4-8-18)13-23-20(22-2)26-11-9-25(10-12-26)14-19(27)24-17-5-6-17;/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H,22,23)(H,24,27);1H
InChIKeyJCOSKOGOIHOXDZ-UHFFFAOYSA-N
XLogP2.20
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.86
LogP ≤ 52.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
The IUPAC name of 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide (CID 111518526) is 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is C/N=C(\NCC(C)Oc1ccc(Cl)cc1)N1CCN(CC(=O)NC2CC2)CC1.I.
What is the InChIKey of 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
The InChIKey is JCOSKOGOIHOXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2.HI/c1-15(28-18-7-3-16(21)4-8-18)13-23-20(22-2)26-11-9-25(10-12-26)14-19(27)24-17-5-6-17;/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H,22,23)(H,24,27);1H.
What are the key properties of 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide?
2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide has a molecular weight of 535.86 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-cyclopropylacetamide;hydroiodide is sourced from PubChem (CID 111518526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).