1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

C23H39IN6O — CID 110960994

IUPAC1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H38N6O.HI/c1-2-25-23(29-18-16-28(17-19-29)21-8-4-3-5-9-21)26-12-6-7-13-27-14-10-20(11-15-27)22(24)30;/h3-5,8-9,20H,2,6-7,10-19H2,1H3,(H2,24,30)(H,25,26);1H
InChIKeyGHRRLFHUUSFJOH-UHFFFAOYSA-N
MW542.51 g/mol
LogP2.37
Rot. Bonds8

About 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 110960994) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID110960994
Molecular FormulaC23H39IN6O
Molecular Weight542.51 g/mol
Exact Mass542.22
IUPAC Name1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C23H38N6O.HI/c1-2-25-23(29-18-16-28(17-19-29)21-8-4-3-5-9-21)26-12-6-7-13-27-14-10-20(11-15-27)22(24)30;/h3-5,8-9,20H,2,6-7,10-19H2,1H3,(H2,24,30)(H,25,26);1H
InChIKeyGHRRLFHUUSFJOH-UHFFFAOYSA-N
XLogP2.37
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

ethyl 1-[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155774
methyl 1-[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254315
4-ethoxy-N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]piperidine-1-carboximidamide
CID 111959483
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960898
N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110961628
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 110983760
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111185910
N-ethyl-3-morpholin-4-yl-N'-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111726429
4-(2-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111177377

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 110960994) is 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is GHRRLFHUUSFJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-2-25-23(29-18-16-28(17-19-29)21-8-4-3-5-9-21)26-12-6-7-13-27-14-10-20(11-15-27)22(24)30;/h3-5,8-9,20H,2,6-7,10-19H2,1H3,(H2,24,30)(H,25,26);1H.
What are the key properties of 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 110960994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).