4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide

C21H35ClIN5O — CID 111177377

IUPAC4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-2-23-21(24-9-5-6-10-25-15-17-28-18-16-25)27-13-11-26(12-14-27)20-8-4-3-7-19(20)22;/h3-4,7-8H,2,5-6,9-18H2,1H3,(H,23,24);1H
InChIKeyZWJVGUFOIMNASO-UHFFFAOYSA-N
MW535.90 g/mol
LogP3.16
Rot. Bonds7

About 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide

4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111177377) has the molecular formula C21H35ClIN5O and a molecular weight of 535.90 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111177377
Molecular FormulaC21H35ClIN5O
Molecular Weight535.90 g/mol
Exact Mass535.16
IUPAC Name4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(c2ccccc2Cl)CC1.I
InChIInChI=1S/C21H34ClN5O.HI/c1-2-23-21(24-9-5-6-10-25-15-17-28-18-16-25)27-13-11-26(12-14-27)20-8-4-3-7-19(20)22;/h3-4,7-8H,2,5-6,9-18H2,1H3,(H,23,24);1H
InChIKeyZWJVGUFOIMNASO-UHFFFAOYSA-N
XLogP3.16
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 53.16
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-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186292
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
4-(2-chlorophenyl)-N-ethyl-N'-[3-(2-methoxyethoxy)propyl]piperazine-1-carboximidamide
CID 111177610
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152641
4-(2-chlorophenyl)-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983859
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide (CID 111177377) is 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCN1CCOCC1)N1CCN(c2ccccc2Cl)CC1.I.
What is the InChIKey of 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZWJVGUFOIMNASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O.HI/c1-2-23-21(24-9-5-6-10-25-15-17-28-18-16-25)27-13-11-26(12-14-27)20-8-4-3-7-19(20)22;/h3-4,7-8H,2,5-6,9-18H2,1H3,(H,23,24);1H.
What are the key properties of 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide?
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 535.90 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111177377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).