N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C20H30ClIN4O3 — CID 111301750

IUPACN'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H29ClN4O3.HI/c1-2-22-20(23-8-14-27-17-6-3-5-16(21)15-17)25-11-9-24(10-12-25)19(26)18-7-4-13-28-18;/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,22,23);1H
InChIKeyJWHWCIJZYQOWNS-UHFFFAOYSA-N
MW536.84 g/mol
LogP2.63
Rot. Bonds6

About N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111301750) has the molecular formula C20H30ClIN4O3 and a molecular weight of 536.84 g/mol. Its IUPAC name is N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111301750
Molecular FormulaC20H30ClIN4O3
Molecular Weight536.84 g/mol
Exact Mass536.11
IUPAC NameN'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C20H29ClN4O3.HI/c1-2-22-20(23-8-14-27-17-6-3-5-16(21)15-17)25-11-9-24(10-12-25)19(26)18-7-4-13-28-18;/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,22,23);1H
InChIKeyJWHWCIJZYQOWNS-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111301724
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N'-[2-(3-chlorophenoxy)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955652
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301809
N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302690
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300502
N-ethyl-N'-[2-(3-fluorophenyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301731
N'-(2-butoxyethyl)-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302935
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide
CID 111301625

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111301750) is N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOc1cccc(Cl)c1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JWHWCIJZYQOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O3.HI/c1-2-22-20(23-8-14-27-17-6-3-5-16(21)15-17)25-11-9-24(10-12-25)19(26)18-7-4-13-28-18;/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,22,23);1H.
What are the key properties of N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.84 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111301750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).