4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide

C17H36IN5O — CID 110963956

IUPAC4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN(C)C(C)C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H35N5O.HI/c1-6-18-17(19-9-7-8-10-20(5)15(2)3)22-13-11-21(12-14-22)16(4)23;/h15H,6-14H2,1-5H3,(H,18,19);1H
InChIKeyQTYPTWBGYNGBGD-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.85
Rot. Bonds7

About 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963956) has the molecular formula C17H36IN5O and a molecular weight of 453.41 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110963956
Molecular FormulaC17H36IN5O
Molecular Weight453.41 g/mol
Exact Mass453.20
IUPAC Name4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCCN(C)C(C)C)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C17H35N5O.HI/c1-6-18-17(19-9-7-8-10-20(5)15(2)3)22-13-11-21(12-14-22)16(4)23;/h15H,6-14H2,1-5H3,(H,18,19);1H
InChIKeyQTYPTWBGYNGBGD-UHFFFAOYSA-N
XLogP1.85
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 1-[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252282
4-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
4-acetyl-N-ethyl-N'-nonylpiperazine-1-carboximidamide;hydroiodide
CID 110963690
N-ethyl-N'-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolidine-1-carboximidamide
CID 110956270
4-acetyl-N'-[2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963138
4-benzylidene-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 109414922
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219293
N-ethyl-4-methyl-N'-[2-[methyl(propan-2-yl)amino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111211328
4-acetyl-N'-(3-ethoxy-4-methylpentyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111546960
4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110963440
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448546
4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide (CID 110963956) is 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCN(C)C(C)C)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QTYPTWBGYNGBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O.HI/c1-6-18-17(19-9-7-8-10-20(5)15(2)3)22-13-11-21(12-14-22)16(4)23;/h15H,6-14H2,1-5H3,(H,18,19);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).