4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide

C21H34ClN5O — CID 111186811

IUPAC4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H34ClN5O/c1-2-23-21(24-8-3-4-9-25-14-16-28-17-15-25)27-12-10-26(11-13-27)20-7-5-6-19(22)18-20/h5-7,18H,2-4,8-17H2,1H3,(H,23,24)
InChIKeyCGKNORSJTFUSBS-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.54
Rot. Bonds7

About 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide

4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide (PubChem CID 111186811) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
PubChem CID111186811
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC Name4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H34ClN5O/c1-2-23-21(24-8-3-4-9-25-14-16-28-17-15-25)27-12-10-26(11-13-27)20-7-5-6-19(22)18-20/h5-7,18H,2-4,8-17H2,1H3,(H,23,24)
InChIKeyCGKNORSJTFUSBS-UHFFFAOYSA-N
XLogP2.54
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.54
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'}

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Related Compounds

4-(3-chlorophenyl)-N-ethyl-N'-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 111186955
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111177377
N-ethyl-4-(2-fluorophenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111148369
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186472
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
N-ethyl-4-(furan-2-carbonyl)-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167237
4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111186948
ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163442
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
The IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide (CID 111186811) is 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide is CCN/C(=N\CCCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
The InChIKey is CGKNORSJTFUSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O/c1-2-23-21(24-8-3-4-9-25-14-16-28-17-15-25)27-12-10-26(11-13-27)20-7-5-6-19(22)18-20/h5-7,18H,2-4,8-17H2,1H3,(H,23,24).
What are the key properties of 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide?
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide has a molecular weight of 407.99 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111186811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).