4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide

C20H39N5O — CID 110963937

IUPAC4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C(C)C)N1CCCCCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C20H39N5O/c1-5-21-20(25-14-12-23(13-15-25)18(4)26)22-16-19(17(2)3)24-10-8-6-7-9-11-24/h17,19H,5-16H2,1-4H3,(H,21,22)
InChIKeyZVMRIVCSILNOHY-UHFFFAOYSA-N
MW365.57 g/mol
LogP2.02
Rot. Bonds5

About 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide

4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide (PubChem CID 110963937) has the molecular formula C20H39N5O and a molecular weight of 365.57 g/mol. Its IUPAC name is 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
PubChem CID110963937
Molecular FormulaC20H39N5O
Molecular Weight365.57 g/mol
Exact Mass365.32
IUPAC Name4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
SMILESCCN/C(=N\CC(C(C)C)N1CCCCCC1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C20H39N5O/c1-5-21-20(25-14-12-23(13-15-25)18(4)26)22-16-19(17(2)3)24-10-8-6-7-9-11-24/h17,19H,5-16H2,1-4H3,(H,21,22)
InChIKeyZVMRIVCSILNOHY-UHFFFAOYSA-N
XLogP2.02
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
4-acetyl-N-ethyl-N'-[2-(4-methylpiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110962738
4-acetyl-N'-(3-ethoxy-4-methylpentyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111546960
4-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293
4-acetyl-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963837
4-acetyl-N'-(2-anilino-3-methylbutyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963910
4-acetyl-N-ethyl-N'-(2-methylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110963440
4-acetyl-N-ethyl-N'-nonylpiperazine-1-carboximidamide;hydroiodide
CID 110963690
4-acetyl-N'-[2-(diethylamino)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963138
4-acetyl-N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]piperazine-1-carboximidamide;hydroiodide
CID 110963956
N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376328

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide (CID 110963937) is 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide is CCN/C(=N\CC(C(C)C)N1CCCCCC1)N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide?
The InChIKey is ZVMRIVCSILNOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O/c1-5-21-20(25-14-12-23(13-15-25)18(4)26)22-16-19(17(2)3)24-10-8-6-7-9-11-24/h17,19H,5-16H2,1-4H3,(H,21,22).
What are the key properties of 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide?
4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide has a molecular weight of 365.57 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide is sourced from PubChem (CID 110963937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).